Molecule SMILES: CC1C2(O)CC1(CO)C2
Rotational constants A, B, C (GHz): 2.69932, 1.24384, 1.01203
Dipole moment mu (Debye): 1.4442
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1248.4889
Zero-point vibrational energy (Hartree): 0.181119
Internal energy at 0 K (Hartree): -424.17471
Internal energy at 298.15 K (Hartree): -424.16515
Enthalpy at 298.15 K (Hartree): -424.164206
Free energy at 298.15 K (Hartree): -424.208728
Heat capacity at 298.15 K (cal/mol K): 36.393
Atomization energy at 0 K (kcal/mol): -1954.6102138481
Atomization energy at 298.15 K (kcal/mol): -1967.275227995
Atomization enthalpy at 298.15 K (kcal/mol): -1979.130128023
Atomization free energy at 298.15 K (kcal/mol): -1813.074931389