Molecule SMILES: CC1COC11COC1=O
Rotational constants A, B, C (GHz): 2.62575, 1.39615, 1.23265
Dipole moment mu (Debye): 4.5365
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1086.1617
Zero-point vibrational energy (Hartree): 0.135439
Internal energy at 0 K (Hartree): -458.966315
Internal energy at 298.15 K (Hartree): -458.958024
Enthalpy at 298.15 K (Hartree): -458.95708
Free energy at 298.15 K (Hartree): -458.999904
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1687.8498628581
Atomization energy at 298.15 K (kcal/mol): -1697.7563474411
Atomization enthalpy at 298.15 K (kcal/mol): -1707.2392634491
Atomization free energy at 298.15 K (kcal/mol): -1572.5312789101