Molecule SMILES: CCC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 3.07381, 1.93197, 1.53389
Dipole moment mu (Debye): 3.3975
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 896.1795
Zero-point vibrational energy (Hartree): 0.141861
Internal energy at 0 K (Hartree): -363.810838
Internal energy at 298.15 K (Hartree): -363.803195
Enthalpy at 298.15 K (Hartree): -363.802251
Free energy at 298.15 K (Hartree): -363.842987
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1618.539611281
Atomization energy at 298.15 K (kcal/mol): -1628.8527216961
Atomization enthalpy at 298.15 K (kcal/mol): -1638.336265213
Atomization free energy at 298.15 K (kcal/mol): -1504.9629923171