Molecule SMILES: C1CC2(C1)CC1OC21
Rotational constants A, B, C (GHz): 4.51925, 1.6858, 1.56511
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 880.1613
Zero-point vibrational energy (Hartree): 0.154257
Internal energy at 0 K (Hartree): -347.751232
Internal energy at 298.15 K (Hartree): -347.744327
Enthalpy at 298.15 K (Hartree): -347.743383
Free energy at 298.15 K (Hartree): -347.78228
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1729.7404811711
Atomization energy at 298.15 K (kcal/mol): -1741.4058734811
Atomization enthalpy at 298.15 K (kcal/mol): -1751.482413003
Atomization free energy at 298.15 K (kcal/mol): -1609.0956008311