Molecule SMILES: CC1C2C(C)C(O)C12O
Rotational constants A, B, C (GHz): 2.0311, 1.50525, 1.3588
Dipole moment mu (Debye): 0.9442
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1127.1371
Zero-point vibrational energy (Hartree): 0.180635
Internal energy at 0 K (Hartree): -424.191353
Internal energy at 298.15 K (Hartree): -424.181506
Enthalpy at 298.15 K (Hartree): -424.180562
Free energy at 298.15 K (Hartree): -424.225143
Heat capacity at 298.15 K (cal/mol K): 37.474
Atomization energy at 0 K (kcal/mol): -1965.0538461351
Atomization energy at 298.15 K (kcal/mol): -1977.5387651991
Atomization enthalpy at 298.15 K (kcal/mol): -1989.3936652271
Atomization free energy at 298.15 K (kcal/mol): -1823.3754916241