Molecule SMILES: CC1CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.92785, 2.25035, 1.59033
Dipole moment mu (Debye): 2.1951
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 848.8056
Zero-point vibrational energy (Hartree): 0.143106
Internal energy at 0 K (Hartree): -363.863656
Internal energy at 298.15 K (Hartree): -363.856404
Enthalpy at 298.15 K (Hartree): -363.85546
Free energy at 298.15 K (Hartree): -363.895244
Heat capacity at 298.15 K (cal/mol K): 27.542
Atomization energy at 0 K (kcal/mol): -1651.683381643
Atomization energy at 298.15 K (kcal/mol): -1662.241848077
Atomization enthalpy at 298.15 K (kcal/mol): -1671.725391594
Atomization free energy at 298.15 K (kcal/mol): -1537.75473013