Molecule SMILES: COCC1(CC1)C(C)O
Rotational constants A, B, C (GHz): 1.90373, 1.32746, 1.03252
Dipole moment mu (Debye): 2.8384
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1334.9186
Zero-point vibrational energy (Hartree): 0.203813
Internal energy at 0 K (Hartree): -425.404998
Internal energy at 298.15 K (Hartree): -425.394477
Enthalpy at 298.15 K (Hartree): -425.393532
Free energy at 298.15 K (Hartree): -425.44053
Heat capacity at 298.15 K (cal/mol K): 38.96
Atomization energy at 0 K (kcal/mol): -2098.775386526
Atomization energy at 298.15 K (kcal/mol): -2112.614470012
Atomization enthalpy at 298.15 K (kcal/mol): -2125.654734541
Atomization free energy at 298.15 K (kcal/mol): -1944.8191909211