Molecule SMILES: CC1CC(=O)CN=CO1
Rotational constants A, B, C (GHz): 2.34611, 1.54503, 1.00708
Dipole moment mu (Debye): 3.1162
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1171.1403
Zero-point vibrational energy (Hartree): 0.14745
Internal energy at 0 K (Hartree): -439.111929
Internal energy at 298.15 K (Hartree): -439.103368
Enthalpy at 298.15 K (Hartree): -439.102424
Free energy at 298.15 K (Hartree): -439.145847
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1766.953019889
Atomization energy at 298.15 K (kcal/mol): -1777.578629786
Atomization enthalpy at 298.15 K (kcal/mol): -1787.654541799
Atomization free energy at 298.15 K (kcal/mol): -1645.103322269