Molecule SMILES: CC1C2CC11C=CCN21
Rotational constants A, B, C (GHz): 2.99073, 1.57263, 1.43206
Dipole moment mu (Debye): 1.3262
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1023.1866
Zero-point vibrational energy (Hartree): 0.17222
Internal energy at 0 K (Hartree): -365.921607
Internal energy at 298.15 K (Hartree): -365.914281
Enthalpy at 298.15 K (Hartree): -365.913337
Free energy at 298.15 K (Hartree): -365.95283
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1920.5333376031
Atomization energy at 298.15 K (kcal/mol): -1933.7122816211
Atomization enthalpy at 298.15 K (kcal/mol): -1944.974185644
Atomization free energy at 298.15 K (kcal/mol): -1784.1335888001