Molecule SMILES: N=C1OCCCC1C=O
Rotational constants A, B, C (GHz): 2.46447, 1.47767, 0.98591
Dipole moment mu (Debye): 3.6378
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1177.3158
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -439.114553
Internal energy at 298.15 K (Hartree): -439.106169
Enthalpy at 298.15 K (Hartree): -439.105224
Free energy at 298.15 K (Hartree): -439.148609
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1768.599603505
Atomization energy at 298.15 K (kcal/mol): -1779.3362824951
Atomization enthalpy at 298.15 K (kcal/mol): -1789.411566999
Atomization free energy at 298.15 K (kcal/mol): -1646.8365021271