Molecule SMILES: CC1=C(CO)C2CC1C2
Rotational constants A, B, C (GHz): 2.71266, 1.37343, 1.07289
Dipole moment mu (Debye): 1.3998
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1203.6143
Zero-point vibrational energy (Hartree): 0.182878
Internal energy at 0 K (Hartree): -387.059291
Internal energy at 298.15 K (Hartree): -387.050425
Enthalpy at 298.15 K (Hartree): -387.049481
Free energy at 298.15 K (Hartree): -387.093038
Heat capacity at 298.15 K (cal/mol K): 33.77
Atomization energy at 0 K (kcal/mol): -2018.85960534
Atomization energy at 298.15 K (kcal/mol): -2031.9607382421
Atomization enthalpy at 298.15 K (kcal/mol): -2043.81563827
Atomization free energy at 298.15 K (kcal/mol): -1877.410291614