Molecule SMILES: OC12CC1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.937, 1.33124, 1.21884
Dipole moment mu (Debye): 3.5487
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1015.8712
Zero-point vibrational energy (Hartree): 0.124482
Internal energy at 0 K (Hartree): -437.854082
Internal energy at 298.15 K (Hartree): -437.84666
Enthalpy at 298.15 K (Hartree): -437.845716
Free energy at 298.15 K (Hartree): -437.885713
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1605.4943266801
Atomization energy at 298.15 K (kcal/mol): -1615.0575638401
Atomization enthalpy at 298.15 K (kcal/mol): -1623.947483843
Atomization free energy at 298.15 K (kcal/mol): -1495.5804777491