Molecule SMILES: COC12CC(C1C)C2C
Rotational constants A, B, C (GHz): 1.90374, 1.59749, 1.18773
Dipole moment mu (Debye): 0.9572
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1224.5961
Zero-point vibrational energy (Hartree): 0.204784
Internal energy at 0 K (Hartree): -388.238473
Internal energy at 298.15 K (Hartree): -388.228722
Enthalpy at 298.15 K (Hartree): -388.227777
Free energy at 298.15 K (Hartree): -388.272788
Heat capacity at 298.15 K (cal/mol K): 36.859
Atomization energy at 0 K (kcal/mol): -2130.955303064
Atomization energy at 298.15 K (kcal/mol): -2145.278195989
Atomization enthalpy at 298.15 K (kcal/mol): -2158.318460518
Atomization free energy at 298.15 K (kcal/mol): -1976.4914526781