Molecule SMILES: CC1OC2CCC2(C)O1
Rotational constants A, B, C (GHz): 2.48687, 1.59547, 1.37235
Dipole moment mu (Debye): 1.0227
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1076.8277
Zero-point vibrational energy (Hartree): 0.18169
Internal energy at 0 K (Hartree): -424.233571
Internal energy at 298.15 K (Hartree): -424.224731
Enthalpy at 298.15 K (Hartree): -424.223787
Free energy at 298.15 K (Hartree): -424.267325
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1991.5460210971
Atomization energy at 298.15 K (kcal/mol): -2004.6628417241
Atomization enthalpy at 298.15 K (kcal/mol): -2016.517741752
Atomization free energy at 298.15 K (kcal/mol): -1849.8450762621