Molecule SMILES: CC1(COC1)O
Rotational constants A, B, C (GHz): 5.46124, 3.21403, 2.92761
Dipole moment mu (Debye): 2.486
Isotropic polarizability alpha (Bohr^3): 49.2
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 527.7516
Zero-point vibrational energy (Hartree): 0.118569
Internal energy at 0 K (Hartree): -307.544712
Internal energy at 298.15 K (Hartree): -307.538272
Enthalpy at 298.15 K (Hartree): -307.537328
Free energy at 298.15 K (Hartree): -307.574452
Heat capacity at 298.15 K (cal/mol K): 23.305
Atomization energy at 0 K (kcal/mol): -1271.510191538
Atomization energy at 298.15 K (kcal/mol): -1279.91128203
Atomization enthalpy at 298.15 K (kcal/mol): -1287.61709255
Atomization free energy at 298.15 K (kcal/mol): -1181.413704336