Molecule SMILES: OCC#CC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.1269, 0.66213, 0.59682
Dipole moment mu (Debye): 2.8967
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1809.5352
Zero-point vibrational energy (Hartree): 0.122999
Internal energy at 0 K (Hartree): -437.832068
Internal energy at 298.15 K (Hartree): -437.82259
Enthalpy at 298.15 K (Hartree): -437.821646
Free energy at 298.15 K (Hartree): -437.868262
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1591.6803435541
Atomization energy at 298.15 K (kcal/mol): -1599.95342221
Atomization enthalpy at 298.15 K (kcal/mol): -1608.843342213
Atomization free energy at 298.15 K (kcal/mol): -1484.62981819