Molecule SMILES: NC(=O)C1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.22855, 1.38393, 1.22597
Dipole moment mu (Debye): 3.7125
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1095.6059
Zero-point vibrational energy (Hartree): 0.122539
Internal energy at 0 K (Hartree): -437.864828
Internal energy at 298.15 K (Hartree): -437.855614
Enthalpy at 298.15 K (Hartree): -437.85467
Free energy at 298.15 K (Hartree): -437.899113
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1612.237538394
Atomization energy at 298.15 K (kcal/mol): -1620.676279426
Atomization enthalpy at 298.15 K (kcal/mol): -1629.566199429
Atomization free energy at 298.15 K (kcal/mol): -1503.989098349