Molecule SMILES: OCCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.86052, 1.45077, 1.0887
Dipole moment mu (Debye): 2.3393
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1091.2338
Zero-point vibrational energy (Hartree): 0.140904
Internal energy at 0 K (Hartree): -400.974296
Internal energy at 298.15 K (Hartree): -400.965624
Enthalpy at 298.15 K (Hartree): -400.96468
Free energy at 298.15 K (Hartree): -401.007902
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1584.43512464
Atomization energy at 298.15 K (kcal/mol): -1594.1019007851
Atomization enthalpy at 298.15 K (kcal/mol): -1603.585444302
Atomization free energy at 298.15 K (kcal/mol): -1471.516762617