Molecule SMILES: N=C1OCC=CC1C=O
Rotational constants A, B, C (GHz): 2.4508, 1.57948, 1.03224
Dipole moment mu (Debye): 3.362
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1116.807
Zero-point vibrational energy (Hartree): 0.124054
Internal energy at 0 K (Hartree): -437.905029
Internal energy at 298.15 K (Hartree): -437.896784
Enthalpy at 298.15 K (Hartree): -437.89584
Free energy at 298.15 K (Hartree): -437.939535
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1637.4640277031
Atomization energy at 298.15 K (kcal/mol): -1646.5108249561
Atomization enthalpy at 298.15 K (kcal/mol): -1655.400744959
Atomization free energy at 298.15 K (kcal/mol): -1529.354267147