Molecule SMILES: O=CC12CC1C1NC1C2
Rotational constants A, B, C (GHz): 3.60829, 1.34563, 1.14996
Dipole moment mu (Debye): 3.3051
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1075.5579
Zero-point vibrational energy (Hartree): 0.149357
Internal energy at 0 K (Hartree): -401.933222
Internal energy at 298.15 K (Hartree): -401.925945
Enthalpy at 298.15 K (Hartree): -401.925
Free energy at 298.15 K (Hartree): -401.964858
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1791.4886217891
Atomization energy at 298.15 K (kcal/mol): -1802.9205807511
Atomization enthalpy at 298.15 K (kcal/mol): -1812.995865255
Atomization free energy at 298.15 K (kcal/mol): -1668.462972303