Molecule SMILES: CC1C2C(O)C1C2(C)O
Rotational constants A, B, C (GHz): 2.69169, 1.44181, 1.07457
Dipole moment mu (Debye): 2.4897
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1181.5115
Zero-point vibrational energy (Hartree): 0.180674
Internal energy at 0 K (Hartree): -424.161922
Internal energy at 298.15 K (Hartree): -424.152291
Enthalpy at 298.15 K (Hartree): -424.151347
Free energy at 298.15 K (Hartree): -424.195718
Heat capacity at 298.15 K (cal/mol K): 37.134
Atomization energy at 0 K (kcal/mol): -1946.5856287561
Atomization energy at 298.15 K (kcal/mol): -1959.206089764
Atomization enthalpy at 298.15 K (kcal/mol): -1971.060989792
Atomization free energy at 298.15 K (kcal/mol): -1804.911039299