Molecule SMILES: CC1=CCN2C1CC2=O
Rotational constants A, B, C (GHz): 3.08599, 1.45898, 1.14111
Dipole moment mu (Debye): 3.8458
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1096.7689
Zero-point vibrational energy (Hartree): 0.148908
Internal energy at 0 K (Hartree): -401.98334
Internal energy at 298.15 K (Hartree): -401.975544
Enthalpy at 298.15 K (Hartree): -401.9746
Free energy at 298.15 K (Hartree): -402.015656
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1822.938117851
Atomization energy at 298.15 K (kcal/mol): -1834.0443996421
Atomization enthalpy at 298.15 K (kcal/mol): -1844.120311655
Atomization free energy at 298.15 K (kcal/mol): -1700.339174485