Molecule SMILES: OC1CC2OC3CC12C3
Rotational constants A, B, C (GHz): 3.18276, 1.57245, 1.32843
Dipole moment mu (Debye): 1.7953
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1000.6858
Zero-point vibrational energy (Hartree): 0.160911
Internal energy at 0 K (Hartree): -422.955998
Internal energy at 298.15 K (Hartree): -422.94888
Enthalpy at 298.15 K (Hartree): -422.947935
Free energy at 298.15 K (Hartree): -422.987123
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1817.7090853541
Atomization energy at 298.15 K (kcal/mol): -1830.129370991
Atomization enthalpy at 298.15 K (kcal/mol): -1840.7976515
Atomization free energy at 298.15 K (kcal/mol): -1687.7293811301