Molecule SMILES: N=C1CC(CCO1)C=O
Rotational constants A, B, C (GHz): 3.30883, 1.11648, 0.87664
Dipole moment mu (Debye): 1.7608
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1279.4789
Zero-point vibrational energy (Hartree): 0.148268
Internal energy at 0 K (Hartree): -439.114737
Internal energy at 298.15 K (Hartree): -439.106359
Enthalpy at 298.15 K (Hartree): -439.105414
Free energy at 298.15 K (Hartree): -439.148386
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1768.715065161
Atomization energy at 298.15 K (kcal/mol): -1779.4555092051
Atomization enthalpy at 298.15 K (kcal/mol): -1789.530793709
Atomization free energy at 298.15 K (kcal/mol): -1646.6965676201