Molecule SMILES: CC1C2CCC1(O)C2O
Rotational constants A, B, C (GHz): 2.07843, 1.62486, 1.51541
Dipole moment mu (Debye): 2.2713
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1056.5534
Zero-point vibrational energy (Hartree): 0.183119
Internal energy at 0 K (Hartree): -424.21823
Internal energy at 298.15 K (Hartree): -424.209534
Enthalpy at 298.15 K (Hartree): -424.20859
Free energy at 298.15 K (Hartree): -424.250675
Heat capacity at 298.15 K (cal/mol K): 34.914
Atomization energy at 0 K (kcal/mol): -1981.9194055281
Atomization energy at 298.15 K (kcal/mol): -1995.1265874511
Atomization enthalpy at 298.15 K (kcal/mol): -2006.9814874791
Atomization free energy at 298.15 K (kcal/mol): -1839.3970514121