Molecule SMILES: CN1C2CCC2CC1=O
Rotational constants A, B, C (GHz): 2.62643, 1.63799, 1.16751
Dipole moment mu (Debye): 3.6515
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1099.2656
Zero-point vibrational energy (Hartree): 0.172981
Internal energy at 0 K (Hartree): -403.19267
Internal energy at 298.15 K (Hartree): -403.184451
Enthalpy at 298.15 K (Hartree): -403.183507
Free energy at 298.15 K (Hartree): -403.225606
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1953.9519569071
Atomization energy at 298.15 K (kcal/mol): -1966.5699078791
Atomization enthalpy at 298.15 K (kcal/mol): -1977.831811902
Atomization free energy at 298.15 K (kcal/mol): -1818.3711073491