Molecule SMILES: OC1C2OC2C2CC12O
Rotational constants A, B, C (GHz): 2.46161, 1.87551, 1.37842
Dipole moment mu (Debye): 0.8094
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 952.7524
Zero-point vibrational energy (Hartree): 0.135853
Internal energy at 0 K (Hartree): -458.92345
Internal energy at 298.15 K (Hartree): -458.915793
Enthalpy at 298.15 K (Hartree): -458.914849
Free energy at 298.15 K (Hartree): -458.955184
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1660.9516895731
Atomization energy at 298.15 K (kcal/mol): -1671.256014862
Atomization enthalpy at 298.15 K (kcal/mol): -1680.73893087
Atomization free energy at 298.15 K (kcal/mol): -1544.46907643