Molecule SMILES: CC1(O)C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.30656, 1.79453, 1.38477
Dipole moment mu (Debye): 2.9083
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 999.9396
Zero-point vibrational energy (Hartree): 0.147797
Internal energy at 0 K (Hartree): -439.116132
Internal energy at 298.15 K (Hartree): -439.107808
Enthalpy at 298.15 K (Hartree): -439.106864
Free energy at 298.15 K (Hartree): -439.148571
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1769.5904402161
Atomization energy at 298.15 K (kcal/mol): -1780.364769746
Atomization enthalpy at 298.15 K (kcal/mol): -1790.440681759
Atomization free energy at 298.15 K (kcal/mol): -1646.812656785