Molecule SMILES: CCC12CC(C)C1(C)O2
Rotational constants A, B, C (GHz): 2.67469, 1.20764, 1.00768
Dipole moment mu (Debye): 1.7532
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1336.2394
Zero-point vibrational energy (Hartree): 0.203324
Internal energy at 0 K (Hartree): -388.279483
Internal energy at 298.15 K (Hartree): -388.269343
Enthalpy at 298.15 K (Hartree): -388.268398
Free energy at 298.15 K (Hartree): -388.314281
Heat capacity at 298.15 K (cal/mol K): 38.128
Atomization energy at 0 K (kcal/mol): -2156.6894471541
Atomization energy at 298.15 K (kcal/mol): -2170.7682390781
Atomization enthalpy at 298.15 K (kcal/mol): -2183.808503607
Atomization free energy at 298.15 K (kcal/mol): -2002.5286836151