Molecule SMILES: CC1OC2C(O1)C2(C)C
Rotational constants A, B, C (GHz): 3.60582, 1.18294, 1.14886
Dipole moment mu (Debye): 1.0262
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1204.5206
Zero-point vibrational energy (Hartree): 0.180756
Internal energy at 0 K (Hartree): -424.218522
Internal energy at 298.15 K (Hartree): -424.209222
Enthalpy at 298.15 K (Hartree): -424.208278
Free energy at 298.15 K (Hartree): -424.252213
Heat capacity at 298.15 K (cal/mol K): 35.221
Atomization energy at 0 K (kcal/mol): -1982.1026381561
Atomization energy at 298.15 K (kcal/mol): -1994.9308046431
Atomization enthalpy at 298.15 K (kcal/mol): -2006.785704671
Atomization free energy at 298.15 K (kcal/mol): -1840.3621602541