Molecule SMILES: CCOCC1CC1
Rotational constants A, B, C (GHz): 8.95943, 1.08017, 1.02678
Dipole moment mu (Debye): 0.8347
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1192.5602
Zero-point vibrational energy (Hartree): 0.17062
Internal energy at 0 K (Hartree): -310.900102
Internal energy at 298.15 K (Hartree): -310.891764
Enthalpy at 298.15 K (Hartree): -310.890819
Free energy at 298.15 K (Hartree): -310.93337
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1726.663177035
Atomization energy at 298.15 K (kcal/mol): -1738.317274183
Atomization enthalpy at 298.15 K (kcal/mol): -1748.98680971
Atomization free energy at 298.15 K (kcal/mol): -1603.167523308