Molecule SMILES: O=CC1(NC1C#C)C=O
Rotational constants A, B, C (GHz): 2.29627, 1.39106, 0.98734
Dipole moment mu (Debye): 1.9085
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1158.4971
Zero-point vibrational energy (Hartree): 0.09764
Internal energy at 0 K (Hartree): -436.637016
Internal energy at 298.15 K (Hartree): -436.62822
Enthalpy at 298.15 K (Hartree): -436.627276
Free energy at 298.15 K (Hartree): -436.670872
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1469.6260780001
Atomization energy at 298.15 K (kcal/mol): -1476.5500123061
Atomization enthalpy at 298.15 K (kcal/mol): -1484.253940299
Atomization free energy at 298.15 K (kcal/mol): -1374.479398366