Molecule SMILES: CCOC1CC1C(C)C
Rotational constants A, B, C (GHz): 2.34023, 0.96683, 0.79131
Dipole moment mu (Debye): 0.9539
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1620.8036
Zero-point vibrational energy (Hartree): 0.226348
Internal energy at 0 K (Hartree): -389.479664
Internal energy at 298.15 K (Hartree): -389.468563
Enthalpy at 298.15 K (Hartree): -389.467619
Free energy at 298.15 K (Hartree): -389.516476
Heat capacity at 298.15 K (cal/mol K): 40.581
Atomization energy at 0 K (kcal/mol): -2281.9622063691
Atomization energy at 298.15 K (kcal/mol): -2297.2150676321
Atomization enthalpy at 298.15 K (kcal/mol): -2311.44195168
Atomization free energy at 298.15 K (kcal/mol): -2115.694284184