Molecule SMILES: COC12CC1CC2CO
Rotational constants A, B, C (GHz): 1.8755, 1.72969, 1.07309
Dipole moment mu (Debye): 2.195
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1198.9459
Zero-point vibrational energy (Hartree): 0.181343
Internal energy at 0 K (Hartree): -424.177714
Internal energy at 298.15 K (Hartree): -424.168226
Enthalpy at 298.15 K (Hartree): -424.167282
Free energy at 298.15 K (Hartree): -424.211943
Heat capacity at 298.15 K (cal/mol K): 35.404
Atomization energy at 0 K (kcal/mol): -1956.4952508841
Atomization energy at 298.15 K (kcal/mol): -1969.2054456791
Atomization enthalpy at 298.15 K (kcal/mol): -1981.060345707
Atomization free energy at 298.15 K (kcal/mol): -1815.0923728241