Molecule SMILES: CC12CCC1NC2=O
Rotational constants A, B, C (GHz): 2.87785, 2.21645, 1.72595
Dipole moment mu (Debye): 3.569
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 834.1913
Zero-point vibrational energy (Hartree): 0.142909
Internal energy at 0 K (Hartree): -363.878159
Internal energy at 298.15 K (Hartree): -363.870745
Enthalpy at 298.15 K (Hartree): -363.869801
Free energy at 298.15 K (Hartree): -363.90958
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1660.78414467
Atomization energy at 298.15 K (kcal/mol): -1671.2409546461
Atomization enthalpy at 298.15 K (kcal/mol): -1680.724498163
Atomization free energy at 298.15 K (kcal/mol): -1546.7506991541