Molecule SMILES: CC12CC3OC1CC23
Rotational constants A, B, C (GHz): 3.33231, 2.54411, 2.03571
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 755.191
Zero-point vibrational energy (Hartree): 0.155507
Internal energy at 0 K (Hartree): -347.767245
Internal energy at 298.15 K (Hartree): -347.760949
Enthalpy at 298.15 K (Hartree): -347.760005
Free energy at 298.15 K (Hartree): -347.797142
Heat capacity at 298.15 K (cal/mol K): 26.333
Atomization energy at 0 K (kcal/mol): -1739.788782788
Atomization energy at 298.15 K (kcal/mol): -1751.836328079
Atomization enthalpy at 298.15 K (kcal/mol): -1761.912867601
Atomization free energy at 298.15 K (kcal/mol): -1618.4216395891