Molecule SMILES: CCCC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.00877, 1.06079, 0.87696
Dipole moment mu (Debye): 3.4045
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1388.6167
Zero-point vibrational energy (Hartree): 0.170698
Internal energy at 0 K (Hartree): -403.151867
Internal energy at 298.15 K (Hartree): -403.142794
Enthalpy at 298.15 K (Hartree): -403.14185
Free energy at 298.15 K (Hartree): -403.186285
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -1928.34770718
Atomization energy at 298.15 K (kcal/mol): -1940.4297654661
Atomization enthalpy at 298.15 K (kcal/mol): -1951.691669489
Atomization free energy at 298.15 K (kcal/mol): -1793.6968259601