Molecule SMILES: CC1C2N=COC12C=O
Rotational constants A, B, C (GHz): 2.70923, 1.53659, 1.27332
Dipole moment mu (Debye): 2.8149
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1023.2301
Zero-point vibrational energy (Hartree): 0.123812
Internal energy at 0 K (Hartree): -437.890357
Internal energy at 298.15 K (Hartree): -437.882407
Enthalpy at 298.15 K (Hartree): -437.881462
Free energy at 298.15 K (Hartree): -437.923025
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1628.257215655
Atomization energy at 298.15 K (kcal/mol): -1637.489128063
Atomization enthalpy at 298.15 K (kcal/mol): -1646.378420557
Atomization free energy at 298.15 K (kcal/mol): -1518.994093557