Molecule SMILES: CC1C2C3CN1C2C3=O
Rotational constants A, B, C (GHz): 4.31893, 1.34785, 1.3053
Dipole moment mu (Debye): 3.3067
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1017.9539
Zero-point vibrational energy (Hartree): 0.149417
Internal energy at 0 K (Hartree): -401.902479
Internal energy at 298.15 K (Hartree): -401.895396
Enthalpy at 298.15 K (Hartree): -401.894451
Free energy at 298.15 K (Hartree): -401.933793
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1772.1971126021
Atomization energy at 298.15 K (kcal/mol): -1783.7508083101
Atomization enthalpy at 298.15 K (kcal/mol): -1793.826092814
Atomization free energy at 298.15 K (kcal/mol): -1648.969405218