Molecule SMILES: O=CC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.95775, 1.32308, 1.26952
Dipole moment mu (Debye): 2.1799
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1013.0535
Zero-point vibrational energy (Hartree): 0.136862
Internal energy at 0 K (Hartree): -421.780508
Internal energy at 298.15 K (Hartree): -421.773659
Enthalpy at 298.15 K (Hartree): -421.772715
Free energy at 298.15 K (Hartree): -421.811909
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1707.9301508581
Atomization energy at 298.15 K (kcal/mol): -1718.7421309281
Atomization enthalpy at 298.15 K (kcal/mol): -1728.225046936
Atomization free energy at 298.15 K (kcal/mol): -1591.4946008901