Molecule SMILES: OC1CC2NC12CC=O
Rotational constants A, B, C (GHz): 3.07674, 1.12576, 0.96754
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1239.4135
Zero-point vibrational energy (Hartree): 0.146605
Internal energy at 0 K (Hartree): -439.045635
Internal energy at 298.15 K (Hartree): -439.036942
Enthalpy at 298.15 K (Hartree): -439.035998
Free energy at 298.15 K (Hartree): -439.080021
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1725.352938243
Atomization energy at 298.15 K (kcal/mol): -1735.8957169521
Atomization enthalpy at 298.15 K (kcal/mol): -1745.971628965
Atomization free energy at 298.15 K (kcal/mol): -1603.796914835