Molecule SMILES: CC(=O)N1CCC1C#C
Rotational constants A, B, C (GHz): 2.47284, 1.33478, 0.95892
Dipole moment mu (Debye): 3.8516
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1250.8059
Zero-point vibrational energy (Hartree): 0.145474
Internal energy at 0 K (Hartree): -401.930967
Internal energy at 298.15 K (Hartree): -401.921326
Enthalpy at 298.15 K (Hartree): -401.920382
Free energy at 298.15 K (Hartree): -401.966387
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -1790.073588994
Atomization energy at 298.15 K (kcal/mol): -1800.02211668
Atomization enthalpy at 298.15 K (kcal/mol): -1810.098028693
Atomization free energy at 298.15 K (kcal/mol): -1669.422433564