Molecule SMILES: OC12C3C1C1(O)CC2C31
Rotational constants A, B, C (GHz): 3.41555, 1.5804, 1.45368
Dipole moment mu (Debye): 1.7467
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 934.7535
Zero-point vibrational energy (Hartree): 0.135755
Internal energy at 0 K (Hartree): -421.742423
Internal energy at 298.15 K (Hartree): -421.735361
Enthalpy at 298.15 K (Hartree): -421.734417
Free energy at 298.15 K (Hartree): -421.773231
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1684.031470593
Atomization energy at 298.15 K (kcal/mol): -1694.709791246
Atomization enthalpy at 298.15 K (kcal/mol): -1704.192707254
Atomization free energy at 298.15 K (kcal/mol): -1567.2238077881