Molecule SMILES: CC1=CCOCOC1=O
Rotational constants A, B, C (GHz): 2.55005, 1.6134, 1.05994
Dipole moment mu (Debye): 4.4692
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1115.5033
Zero-point vibrational energy (Hartree): 0.136365
Internal energy at 0 K (Hartree): -458.997192
Internal energy at 298.15 K (Hartree): -458.989011
Enthalpy at 298.15 K (Hartree): -458.988066
Free energy at 298.15 K (Hartree): -459.030221
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1707.2254582511
Atomization energy at 298.15 K (kcal/mol): -1717.200968824
Atomization enthalpy at 298.15 K (kcal/mol): -1726.6832573231
Atomization free energy at 298.15 K (kcal/mol): -1591.555469263