Molecule SMILES: O=CC12NC1CC21CC1
Rotational constants A, B, C (GHz): 2.82012, 1.44682, 1.1492
Dipole moment mu (Debye): 2.7085
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1100.3789
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -401.897574
Internal energy at 298.15 K (Hartree): -401.889598
Enthalpy at 298.15 K (Hartree): -401.888654
Free energy at 298.15 K (Hartree): -401.929991
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1769.119180957
Atomization energy at 298.15 K (kcal/mol): -1780.112511128
Atomization enthalpy at 298.15 K (kcal/mol): -1790.188423141
Atomization free energy at 298.15 K (kcal/mol): -1646.583616