Molecule SMILES: OC1CC23CC1C2CO3
Rotational constants A, B, C (GHz): 2.80471, 1.66582, 1.44877
Dipole moment mu (Debye): 1.8216
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 972.8952
Zero-point vibrational energy (Hartree): 0.160612
Internal energy at 0 K (Hartree): -422.909283
Internal energy at 298.15 K (Hartree): -422.902132
Enthalpy at 298.15 K (Hartree): -422.901188
Free energy at 298.15 K (Hartree): -422.940461
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1788.3950024191
Atomization energy at 298.15 K (kcal/mol): -1800.7945802591
Atomization enthalpy at 298.15 K (kcal/mol): -1811.463488277
Atomization free energy at 298.15 K (kcal/mol): -1658.4485561721