Molecule SMILES: O=CC12CC3CCC1C23
Rotational constants A, B, C (GHz): 3.71699, 1.3459, 1.18211
Dipole moment mu (Debye): 3.0573
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1082.7719
Zero-point vibrational energy (Hartree): 0.161045
Internal energy at 0 K (Hartree): -385.89052
Internal energy at 298.15 K (Hartree): -385.883107
Enthalpy at 298.15 K (Hartree): -385.882163
Free energy at 298.15 K (Hartree): -385.922385
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1913.296903815
Atomization energy at 298.15 K (kcal/mol): -1925.532701806
Atomization enthalpy at 298.15 K (kcal/mol): -1936.201609824
Atomization free energy at 298.15 K (kcal/mol): -1784.037579923