Molecule SMILES: O=C1C2CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 3.06811, 1.50755, 1.34195
Dipole moment mu (Debye): 4.0712
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 995.4752
Zero-point vibrational energy (Hartree): 0.136888
Internal energy at 0 K (Hartree): -421.805463
Internal energy at 298.15 K (Hartree): -421.798415
Enthalpy at 298.15 K (Hartree): -421.797471
Free energy at 298.15 K (Hartree): -421.836921
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1723.589637953
Atomization energy at 298.15 K (kcal/mol): -1734.276743732
Atomization enthalpy at 298.15 K (kcal/mol): -1743.75965974
Atomization free energy at 298.15 K (kcal/mol): -1607.189855998