Molecule SMILES: CC1=CCOC2(C)CC12
Rotational constants A, B, C (GHz): 2.60826, 1.48931, 1.13954
Dipole moment mu (Debye): 1.149
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1172.7909
Zero-point vibrational energy (Hartree): 0.182286
Internal energy at 0 K (Hartree): -387.091983
Internal energy at 298.15 K (Hartree): -387.08325
Enthalpy at 298.15 K (Hartree): -387.082306
Free energy at 298.15 K (Hartree): -387.124742
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -2039.3741295681
Atomization energy at 298.15 K (kcal/mol): -2052.5587211671
Atomization enthalpy at 298.15 K (kcal/mol): -2064.413621195
Atomization free energy at 298.15 K (kcal/mol): -1897.3048369501