Molecule SMILES: OC1CC2(COC2)C1O
Rotational constants A, B, C (GHz): 3.422, 1.16215, 1.02506
Dipole moment mu (Debye): 1.366
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1192.1131
Zero-point vibrational energy (Hartree): 0.158529
Internal energy at 0 K (Hartree): -460.117019
Internal energy at 298.15 K (Hartree): -460.108175
Enthalpy at 298.15 K (Hartree): -460.107231
Free energy at 298.15 K (Hartree): -460.151092
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1782.0753592801
Atomization energy at 298.15 K (kcal/mol): -1793.4119368741
Atomization enthalpy at 298.15 K (kcal/mol): -1804.0808448921
Atomization free energy at 298.15 K (kcal/mol): -1653.689527916