Molecule SMILES: CC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 4.54291, 1.64239, 1.62951
Dipole moment mu (Debye): 1.7802
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 884.8099
Zero-point vibrational energy (Hartree): 0.154888
Internal energy at 0 K (Hartree): -347.741904
Internal energy at 298.15 K (Hartree): -347.735144
Enthalpy at 298.15 K (Hartree): -347.734199
Free energy at 298.15 K (Hartree): -347.772473
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1723.887077219
Atomization energy at 298.15 K (kcal/mol): -1735.6434583341
Atomization enthalpy at 298.15 K (kcal/mol): -1745.719370347
Atomization free energy at 298.15 K (kcal/mol): -1602.9416200681