Molecule SMILES: COCC1CC1(C)CO
Rotational constants A, B, C (GHz): 4.43373, 0.6865, 0.65485
Dipole moment mu (Debye): 1.5781
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1802.6551
Zero-point vibrational energy (Hartree): 0.202943
Internal energy at 0 K (Hartree): -425.396693
Internal energy at 298.15 K (Hartree): -425.385603
Enthalpy at 298.15 K (Hartree): -425.384658
Free energy at 298.15 K (Hartree): -425.433344
Heat capacity at 298.15 K (cal/mol K): 39.466
Atomization energy at 0 K (kcal/mol): -2093.5639242811
Atomization energy at 298.15 K (kcal/mol): -2107.045955146
Atomization enthalpy at 298.15 K (kcal/mol): -2120.086219675
Atomization free energy at 298.15 K (kcal/mol): -1940.309911247