Molecule SMILES: CC1C2C(O)C(C)C12O
Rotational constants A, B, C (GHz): 1.97983, 1.55126, 1.34183
Dipole moment mu (Debye): 1.2821
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1123.7369
Zero-point vibrational energy (Hartree): 0.180489
Internal energy at 0 K (Hartree): -424.191227
Internal energy at 298.15 K (Hartree): -424.181289
Enthalpy at 298.15 K (Hartree): -424.180345
Free energy at 298.15 K (Hartree): -424.225202
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -1964.9747800011
Atomization energy at 298.15 K (kcal/mol): -1977.402595746
Atomization enthalpy at 298.15 K (kcal/mol): -1989.257495774
Atomization free energy at 298.15 K (kcal/mol): -1823.4125146551