Molecule SMILES: CCN1CC2CC12C=O
Rotational constants A, B, C (GHz): 2.99809, 1.14563, 0.96431
Dipole moment mu (Debye): 3.0345
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1293.8565
Zero-point vibrational energy (Hartree): 0.169636
Internal energy at 0 K (Hartree): -403.116614
Internal energy at 298.15 K (Hartree): -403.107591
Enthalpy at 298.15 K (Hartree): -403.106647
Free energy at 298.15 K (Hartree): -403.150464
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1906.2261324031
Atomization energy at 298.15 K (kcal/mol): -1918.3395661391
Atomization enthalpy at 298.15 K (kcal/mol): -1929.601470162
Atomization free energy at 298.15 K (kcal/mol): -1771.218826071