Molecule SMILES: CC1(O)CC2CCC12O
Rotational constants A, B, C (GHz): 2.37438, 1.56024, 1.4023
Dipole moment mu (Debye): 2.4437
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1069.7606
Zero-point vibrational energy (Hartree): 0.181236
Internal energy at 0 K (Hartree): -424.207094
Internal energy at 298.15 K (Hartree): -424.198032
Enthalpy at 298.15 K (Hartree): -424.197088
Free energy at 298.15 K (Hartree): -424.24028
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -1974.9314653041
Atomization energy at 298.15 K (kcal/mol): -1987.908978933
Atomization enthalpy at 298.15 K (kcal/mol): -1999.763878961
Atomization free energy at 298.15 K (kcal/mol): -1832.8740953571