Molecule SMILES: O=CN1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.39933, 1.40375, 0.96638
Dipole moment mu (Debye): 5.4995
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1163.2039
Zero-point vibrational energy (Hartree): 0.098842
Internal energy at 0 K (Hartree): -436.686502
Internal energy at 298.15 K (Hartree): -436.678032
Enthalpy at 298.15 K (Hartree): -436.677088
Free energy at 298.15 K (Hartree): -436.720273
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1500.6789883741
Atomization energy at 298.15 K (kcal/mol): -1507.807490614
Atomization enthalpy at 298.15 K (kcal/mol): -1515.511418607
Atomization free energy at 298.15 K (kcal/mol): -1405.4789704751