Molecule SMILES: C1CC12CC=CNC2=O
Rotational constants A, B, C (GHz): 2.53992, 1.79922, 1.18875
Dipole moment mu (Debye): 2.8181
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1045.1507
Zero-point vibrational energy (Hartree): 0.149917
Internal energy at 0 K (Hartree): -401.990779
Internal energy at 298.15 K (Hartree): -401.983085
Enthalpy at 298.15 K (Hartree): -401.982141
Free energy at 298.15 K (Hartree): -402.022972
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1827.606157302
Atomization energy at 298.15 K (kcal/mol): -1838.7764450111
Atomization enthalpy at 298.15 K (kcal/mol): -1848.852357024
Atomization free energy at 298.15 K (kcal/mol): -1704.930030329