Molecule SMILES: CC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.51483, 2.91994, 2.19637
Dipole moment mu (Debye): 1.4419
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 686.904
Zero-point vibrational energy (Hartree): 0.148548
Internal energy at 0 K (Hartree): -309.67203
Internal energy at 298.15 K (Hartree): -309.665257
Enthalpy at 298.15 K (Hartree): -309.664313
Free energy at 298.15 K (Hartree): -309.702169
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1583.888564301
Atomization energy at 298.15 K (kcal/mol): -1594.747607546
Atomization enthalpy at 298.15 K (kcal/mol): -1604.231778572
Atomization free energy at 298.15 K (kcal/mol): -1471.8003966851