Molecule SMILES: O=CC12CC3CC(O1)C23
Rotational constants A, B, C (GHz): 3.79141, 1.45777, 1.26229
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1000.3243
Zero-point vibrational energy (Hartree): 0.136062
Internal energy at 0 K (Hartree): -421.784739
Internal energy at 298.15 K (Hartree): -421.777639
Enthalpy at 298.15 K (Hartree): -421.776695
Free energy at 298.15 K (Hartree): -421.816377
Heat capacity at 298.15 K (cal/mol K): 27.868
Atomization energy at 0 K (kcal/mol): -1710.5851414371
Atomization energy at 298.15 K (kcal/mol): -1721.2396167481
Atomization enthalpy at 298.15 K (kcal/mol): -1730.722532756
Atomization free energy at 298.15 K (kcal/mol): -1594.2983111021