Molecule SMILES: O=CC1CN2CC12C=O
Rotational constants A, B, C (GHz): 3.24487, 1.19749, 1.0616
Dipole moment mu (Debye): 2.335
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1135.4938
Zero-point vibrational energy (Hartree): 0.122413
Internal energy at 0 K (Hartree): -437.848826
Internal energy at 298.15 K (Hartree): -437.840479
Enthalpy at 298.15 K (Hartree): -437.839535
Free energy at 298.15 K (Hartree): -437.882537
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1602.196139376
Atomization energy at 298.15 K (kcal/mol): -1611.1789307111
Atomization enthalpy at 298.15 K (kcal/mol): -1620.068850714
Atomization free energy at 298.15 K (kcal/mol): -1493.587509165