Molecule SMILES: CC1C2C3C(N13)C2(C)C
Rotational constants A, B, C (GHz): 2.58883, 1.69389, 1.30647
Dipole moment mu (Debye): 1.6938
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1085.2667
Zero-point vibrational energy (Hartree): 0.193433
Internal energy at 0 K (Hartree): -367.148115
Internal energy at 298.15 K (Hartree): -367.139184
Enthalpy at 298.15 K (Hartree): -367.138239
Free energy at 298.15 K (Hartree): -367.181402
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -2062.3265262611
Atomization energy at 298.15 K (kcal/mol): -2076.2754238221
Atomization enthalpy at 298.15 K (kcal/mol): -2088.722692346
Atomization free energy at 298.15 K (kcal/mol): -1913.8509942621