Molecule SMILES: CC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 4.23693, 1.94505, 1.80606
Dipole moment mu (Debye): 1.6213
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 816.0628
Zero-point vibrational energy (Hartree): 0.155706
Internal energy at 0 K (Hartree): -347.751089
Internal energy at 298.15 K (Hartree): -347.744707
Enthalpy at 298.15 K (Hartree): -347.743763
Free energy at 298.15 K (Hartree): -347.781099
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1729.650747384
Atomization energy at 298.15 K (kcal/mol): -1741.644326901
Atomization enthalpy at 298.15 K (kcal/mol): -1751.720866423
Atomization free energy at 298.15 K (kcal/mol): -1608.354512702