Molecule SMILES: C1COCC=CN1C=O
Rotational constants A, B, C (GHz): 3.4107, 1.18139, 0.91536
Dipole moment mu (Debye): 2.6258
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1241.1539
Zero-point vibrational energy (Hartree): 0.149533
Internal energy at 0 K (Hartree): -439.106809
Internal energy at 298.15 K (Hartree): -439.098784
Enthalpy at 298.15 K (Hartree): -439.09784
Free energy at 298.15 K (Hartree): -439.139781
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1763.740173809
Atomization energy at 298.15 K (kcal/mol): -1774.70212853
Atomization enthalpy at 298.15 K (kcal/mol): -1784.778040543
Atomization free energy at 298.15 K (kcal/mol): -1641.296852675