Molecule SMILES: CC12CCC1N=CO2
Rotational constants A, B, C (GHz): 2.91878, 2.58342, 1.84595
Dipole moment mu (Debye): 1.8146
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 785.2546
Zero-point vibrational energy (Hartree): 0.143513
Internal energy at 0 K (Hartree): -363.876322
Internal energy at 298.15 K (Hartree): -363.869404
Enthalpy at 298.15 K (Hartree): -363.86846
Free energy at 298.15 K (Hartree): -363.907358
Heat capacity at 298.15 K (cal/mol K): 26.77
Atomization energy at 0 K (kcal/mol): -1659.6314106371
Atomization energy at 298.15 K (kcal/mol): -1670.399465077
Atomization enthalpy at 298.15 K (kcal/mol): -1679.883008594
Atomization free energy at 298.15 K (kcal/mol): -1545.3563741561