Molecule SMILES: CCOC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.19784, 0.92518, 0.90377
Dipole moment mu (Debye): 0.9148
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1445.4351
Zero-point vibrational energy (Hartree): 0.207302
Internal energy at 0 K (Hartree): -388.278132
Internal energy at 298.15 K (Hartree): -388.269443
Enthalpy at 298.15 K (Hartree): -388.268499
Free energy at 298.15 K (Hartree): -388.311895
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -2155.8416824951
Atomization energy at 298.15 K (kcal/mol): -2170.8309899781
Atomization enthalpy at 298.15 K (kcal/mol): -2183.871882016
Atomization free energy at 298.15 K (kcal/mol): -2001.031447141