Molecule SMILES: CC12CCC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.09641, 1.87072, 1.63856
Dipole moment mu (Debye): 1.6812
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 998.2926
Zero-point vibrational energy (Hartree): 0.183975
Internal energy at 0 K (Hartree): -387.080101
Internal energy at 298.15 K (Hartree): -387.072018
Enthalpy at 298.15 K (Hartree): -387.071074
Free energy at 298.15 K (Hartree): -387.11199
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -2031.9180676301
Atomization energy at 298.15 K (kcal/mol): -2045.5105400791
Atomization enthalpy at 298.15 K (kcal/mol): -2057.365440107
Atomization free energy at 298.15 K (kcal/mol): -1889.3028421821