Molecule SMILES: C1CC1CC2(COC2)O
Rotational constants A, B, C (GHz): 3.10741, 1.01069, 0.92268
Dipole moment mu (Debye): 0.8448
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1365.5443
Zero-point vibrational energy (Hartree): 0.181615
Internal energy at 0 K (Hartree): -424.186209
Internal energy at 298.15 K (Hartree): -424.177023
Enthalpy at 298.15 K (Hartree): -424.176079
Free energy at 298.15 K (Hartree): -424.220598
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1961.8259398391
Atomization energy at 298.15 K (kcal/mol): -1974.7256423521
Atomization enthalpy at 298.15 K (kcal/mol): -1986.58054238
Atomization free energy at 298.15 K (kcal/mol): -1820.5234632191