Molecule SMILES: O=CC1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 1.7134, 1.4638, 0.97903
Dipole moment mu (Debye): 3.3624
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1200.0614
Zero-point vibrational energy (Hartree): 0.098547
Internal energy at 0 K (Hartree): -436.694632
Internal energy at 298.15 K (Hartree): -436.685934
Enthalpy at 298.15 K (Hartree): -436.68499
Free energy at 298.15 K (Hartree): -436.728968
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1505.7806365441
Atomization energy at 298.15 K (kcal/mol): -1512.766066732
Atomization enthalpy at 298.15 K (kcal/mol): -1520.4699947251
Atomization free energy at 298.15 K (kcal/mol): -1410.9351612301