Molecule SMILES: OC(C1CN1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.62526, 1.23514, 0.96606
Dipole moment mu (Debye): 2.8547
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1215.6723
Zero-point vibrational energy (Hartree): 0.122459
Internal energy at 0 K (Hartree): -437.827612
Internal energy at 298.15 K (Hartree): -437.818677
Enthalpy at 298.15 K (Hartree): -437.817733
Free energy at 298.15 K (Hartree): -437.861888
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1588.88416345
Atomization energy at 298.15 K (kcal/mol): -1597.497979493
Atomization enthalpy at 298.15 K (kcal/mol): -1606.387899496
Atomization free energy at 298.15 K (kcal/mol): -1480.6300758241