Molecule SMILES: O=CC1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.84154, 1.67237, 1.5412
Dipole moment mu (Debye): 3.199
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 876.6904
Zero-point vibrational energy (Hartree): 0.125071
Internal energy at 0 K (Hartree): -400.651731
Internal energy at 298.15 K (Hartree): -400.645297
Enthalpy at 298.15 K (Hartree): -400.644353
Free energy at 298.15 K (Hartree): -400.68267
Heat capacity at 298.15 K (cal/mol K): 25.691
Atomization energy at 0 K (kcal/mol): -1615.1931057841
Atomization energy at 298.15 K (kcal/mol): -1625.3769493451
Atomization enthalpy at 298.15 K (kcal/mol): -1634.266869348
Atomization free energy at 298.15 K (kcal/mol): -1505.101044297