Molecule SMILES: CC1N2CC1(O)C2C=O
Rotational constants A, B, C (GHz): 2.30956, 1.45791, 1.26661
Dipole moment mu (Debye): 3.8935
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1093.8243
Zero-point vibrational energy (Hartree): 0.145938
Internal energy at 0 K (Hartree): -439.009336
Internal energy at 298.15 K (Hartree): -439.000631
Enthalpy at 298.15 K (Hartree): -438.999686
Free energy at 298.15 K (Hartree): -439.04253
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1702.5749890521
Atomization energy at 298.15 K (kcal/mol): -1713.110237653
Atomization enthalpy at 298.15 K (kcal/mol): -1723.185522157
Atomization free energy at 298.15 K (kcal/mol): -1580.270974916