Molecule SMILES: CC12CC(C)(O1)C2CO
Rotational constants A, B, C (GHz): 2.23899, 1.52726, 1.08359
Dipole moment mu (Debye): 1.3378
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1200.417
Zero-point vibrational energy (Hartree): 0.179906
Internal energy at 0 K (Hartree): -424.1713
Internal energy at 298.15 K (Hartree): -424.161596
Enthalpy at 298.15 K (Hartree): -424.160652
Free energy at 298.15 K (Hartree): -424.205358
Heat capacity at 298.15 K (cal/mol K): 36.668
Atomization energy at 0 K (kcal/mol): -1952.470408158
Atomization energy at 298.15 K (kcal/mol): -1965.045061009
Atomization enthalpy at 298.15 K (kcal/mol): -1976.8999610371
Atomization free energy at 298.15 K (kcal/mol): -1810.960226059