Molecule SMILES: CC(C=O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.42843, 1.14644, 0.89414
Dipole moment mu (Debye): 2.5264
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1323.2887
Zero-point vibrational energy (Hartree): 0.14469
Internal energy at 0 K (Hartree): -401.895845
Internal energy at 298.15 K (Hartree): -401.886178
Enthalpy at 298.15 K (Hartree): -401.885234
Free energy at 298.15 K (Hartree): -401.930991
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1768.0342178961
Atomization energy at 298.15 K (kcal/mol): -1777.966430348
Atomization enthalpy at 298.15 K (kcal/mol): -1788.042342361
Atomization free energy at 298.15 K (kcal/mol): -1647.211125