Molecule SMILES: CCN1CC2CC1C2=O
Rotational constants A, B, C (GHz): 3.55915, 1.11736, 1.08726
Dipole moment mu (Debye): 3.2847
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1221.7901
Zero-point vibrational energy (Hartree): 0.171592
Internal energy at 0 K (Hartree): -403.130826
Internal energy at 298.15 K (Hartree): -403.12259
Enthalpy at 298.15 K (Hartree): -403.121646
Free energy at 298.15 K (Hartree): -403.163712
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1915.1442903111
Atomization energy at 298.15 K (kcal/mol): -1927.7515736301
Atomization enthalpy at 298.15 K (kcal/mol): -1939.013477653
Atomization free energy at 298.15 K (kcal/mol): -1779.532065303