Molecule SMILES: CC1COC2C(O)C2C1
Rotational constants A, B, C (GHz): 3.05274, 1.25078, 1.1261
Dipole moment mu (Debye): 2.3338
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1188.9557
Zero-point vibrational energy (Hartree): 0.18374
Internal energy at 0 K (Hartree): -424.210958
Internal energy at 298.15 K (Hartree): -424.202466
Enthalpy at 298.15 K (Hartree): -424.201522
Free energy at 298.15 K (Hartree): -424.243995
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1977.3561600801
Atomization energy at 298.15 K (kcal/mol): -1990.6913538391
Atomization enthalpy at 298.15 K (kcal/mol): -2002.546253867
Atomization free energy at 298.15 K (kcal/mol): -1835.205291292