Molecule SMILES: COC1C2C3OC2C13C
Rotational constants A, B, C (GHz): 3.13543, 1.35163, 1.10593
Dipole moment mu (Debye): 2.2005
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1151.2543
Zero-point vibrational energy (Hartree): 0.157356
Internal energy at 0 K (Hartree): -422.923514
Internal energy at 298.15 K (Hartree): -422.915068
Enthalpy at 298.15 K (Hartree): -422.914124
Free energy at 298.15 K (Hartree): -422.956622
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1797.3250829981
Atomization energy at 298.15 K (kcal/mol): -1808.9120366831
Atomization enthalpy at 298.15 K (kcal/mol): -1819.580944701
Atomization free energy at 298.15 K (kcal/mol): -1668.589729121