Molecule SMILES: CC1(CO1)C1CCOC1
Rotational constants A, B, C (GHz): 3.30371, 1.08285, 1.04432
Dipole moment mu (Debye): 1.0286
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1254.6038
Zero-point vibrational energy (Hartree): 0.182808
Internal energy at 0 K (Hartree): -424.210577
Internal energy at 298.15 K (Hartree): -424.201658
Enthalpy at 298.15 K (Hartree): -424.200714
Free energy at 298.15 K (Hartree): -424.245288
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1977.1170791511
Atomization energy at 298.15 K (kcal/mol): -1990.184326567
Atomization enthalpy at 298.15 K (kcal/mol): -2002.039226595
Atomization free energy at 298.15 K (kcal/mol): -1836.016660429