Molecule SMILES: OC1C2C3COC2C13O
Rotational constants A, B, C (GHz): 2.99137, 1.60865, 1.38606
Dipole moment mu (Debye): 1.5446
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 962.145
Zero-point vibrational energy (Hartree): 0.136206
Internal energy at 0 K (Hartree): -458.90823
Internal energy at 298.15 K (Hartree): -458.90071
Enthalpy at 298.15 K (Hartree): -458.899766
Free energy at 298.15 K (Hartree): -458.939769
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1651.4010025931
Atomization energy at 298.15 K (kcal/mol): -1661.791296615
Atomization enthalpy at 298.15 K (kcal/mol): -1671.274212623
Atomization free energy at 298.15 K (kcal/mol): -1534.796025195