Molecule SMILES: N=C1OCCC1C=O
Rotational constants A, B, C (GHz): 2.9712, 2.053, 1.45022
Dipole moment mu (Debye): 2.2022
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 863.2148
Zero-point vibrational energy (Hartree): 0.119687
Internal energy at 0 K (Hartree): -399.830242
Internal energy at 298.15 K (Hartree): -399.822972
Enthalpy at 298.15 K (Hartree): -399.822028
Free energy at 298.15 K (Hartree): -399.862504
Heat capacity at 298.15 K (cal/mol K): 25.949
Atomization energy at 0 K (kcal/mol): -1494.382563068
Atomization energy at 298.15 K (kcal/mol): -1503.152001343
Atomization enthalpy at 298.15 K (kcal/mol): -1511.44955285
Atomization free energy at 298.15 K (kcal/mol): -1393.991790721