Molecule SMILES: CC1OC(C)C1C1CO1
Rotational constants A, B, C (GHz): 2.1919, 1.41863, 0.97971
Dipole moment mu (Debye): 1.6815
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1267.0234
Zero-point vibrational energy (Hartree): 0.18105
Internal energy at 0 K (Hartree): -424.190938
Internal energy at 298.15 K (Hartree): -424.181468
Enthalpy at 298.15 K (Hartree): -424.180524
Free energy at 298.15 K (Hartree): -424.22591
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1964.7934299001
Atomization energy at 298.15 K (kcal/mol): -1977.514919857
Atomization enthalpy at 298.15 K (kcal/mol): -1989.369819885
Atomization free energy at 298.15 K (kcal/mol): -1823.8567910271