Molecule SMILES: CC1C2N=COC2C1=O
Rotational constants A, B, C (GHz): 2.51756, 1.83175, 1.31777
Dipole moment mu (Debye): 1.9733
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 973.4617
Zero-point vibrational energy (Hartree): 0.124785
Internal energy at 0 K (Hartree): -437.901077
Internal energy at 298.15 K (Hartree): -437.893479
Enthalpy at 298.15 K (Hartree): -437.892534
Free energy at 298.15 K (Hartree): -437.933569
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1634.984112135
Atomization energy at 298.15 K (kcal/mol): -1644.4369077111
Atomization enthalpy at 298.15 K (kcal/mol): -1653.326200205
Atomization free energy at 298.15 K (kcal/mol): -1525.610548453