Molecule SMILES: NC(=O)C1OCC1C#C
Rotational constants A, B, C (GHz): 1.96181, 1.74258, 1.16173
Dipole moment mu (Debye): 4.1527
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1083.9747
Zero-point vibrational energy (Hartree): 0.122614
Internal energy at 0 K (Hartree): -437.854263
Internal energy at 298.15 K (Hartree): -437.845132
Enthalpy at 298.15 K (Hartree): -437.844188
Free energy at 298.15 K (Hartree): -437.889291
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1605.607905809
Atomization energy at 298.15 K (kcal/mol): -1614.098730088
Atomization enthalpy at 298.15 K (kcal/mol): -1622.988650091
Atomization free energy at 298.15 K (kcal/mol): -1497.825704951