Molecule SMILES: CC12CC(O1)C21CO1
Rotational constants A, B, C (GHz): 3.27362, 2.10228, 1.78309
Dipole moment mu (Debye): 0.4642
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 807.7238
Zero-point vibrational energy (Hartree): 0.12893
Internal energy at 0 K (Hartree): -383.646691
Internal energy at 298.15 K (Hartree): -383.63959
Enthalpy at 298.15 K (Hartree): -383.638646
Free energy at 298.15 K (Hartree): -383.677653
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1527.806829953
Atomization energy at 298.15 K (kcal/mol): -1537.571497502
Atomization enthalpy at 298.15 K (kcal/mol): -1546.462045014
Atomization free energy at 298.15 K (kcal/mol): -1420.2229219391