Molecule SMILES: CN1C2CCCC12C=O
Rotational constants A, B, C (GHz): 2.45197, 1.44099, 1.1974
Dipole moment mu (Debye): 3.2882
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1134.1062
Zero-point vibrational energy (Hartree): 0.171035
Internal energy at 0 K (Hartree): -403.145422
Internal energy at 298.15 K (Hartree): -403.136613
Enthalpy at 298.15 K (Hartree): -403.135669
Free energy at 298.15 K (Hartree): -403.17897
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1924.303411675
Atomization energy at 298.15 K (kcal/mol): -1936.5511323371
Atomization enthalpy at 298.15 K (kcal/mol): -1947.81303636
Atomization free energy at 298.15 K (kcal/mol): -1789.106597625