Molecule SMILES: CC1(CNC(=O)O1)C#C
Rotational constants A, B, C (GHz): 3.12009, 1.21502, 1.15347
Dipole moment mu (Debye): 4.7911
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1118.0164
Zero-point vibrational energy (Hartree): 0.12347
Internal energy at 0 K (Hartree): -437.904519
Internal energy at 298.15 K (Hartree): -437.896034
Enthalpy at 298.15 K (Hartree): -437.89509
Free energy at 298.15 K (Hartree): -437.937545
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1637.143998113
Atomization energy at 298.15 K (kcal/mol): -1646.040193206
Atomization enthalpy at 298.15 K (kcal/mol): -1654.930113209
Atomization free energy at 298.15 K (kcal/mol): -1528.105524237