Molecule SMILES: CC1COCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.6073, 1.47358, 1.08667
Dipole moment mu (Debye): 0.3547
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1184.7909
Zero-point vibrational energy (Hartree): 0.18277
Internal energy at 0 K (Hartree): -424.215858
Internal energy at 298.15 K (Hartree): -424.207368
Enthalpy at 298.15 K (Hartree): -424.206424
Free energy at 298.15 K (Hartree): -424.248568
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1980.4309541801
Atomization energy at 298.15 K (kcal/mol): -1993.767402957
Atomization enthalpy at 298.15 K (kcal/mol): -2005.622302985
Atomization free energy at 298.15 K (kcal/mol): -1838.074889949