Molecule SMILES: CC1CC2N3CC3C12C
Rotational constants A, B, C (GHz): 2.14158, 1.76946, 1.48224
Dipole moment mu (Debye): 1.7173
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1060.6737
Zero-point vibrational energy (Hartree): 0.194577
Internal energy at 0 K (Hartree): -367.147263
Internal energy at 298.15 K (Hartree): -367.138815
Enthalpy at 298.15 K (Hartree): -367.13787
Free energy at 298.15 K (Hartree): -367.179515
Heat capacity at 298.15 K (cal/mol K): 34.163
Atomization energy at 0 K (kcal/mol): -2061.791888593
Atomization energy at 298.15 K (kcal/mol): -2076.0438730011
Atomization enthalpy at 298.15 K (kcal/mol): -2088.491141525
Atomization free energy at 298.15 K (kcal/mol): -1912.666884779