Molecule SMILES: CC1(COCOC1)O
Rotational constants A, B, C (GHz): 3.37516, 1.86568, 1.62704
Dipole moment mu (Debye): 1.9858
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 868.7414
Zero-point vibrational energy (Hartree): 0.154273
Internal energy at 0 K (Hartree): -422.080975
Internal energy at 298.15 K (Hartree): -422.073285
Enthalpy at 298.15 K (Hartree): -422.07234
Free energy at 298.15 K (Hartree): -422.112378
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1663.3054758321
Atomization energy at 298.15 K (kcal/mol): -1674.4770185591
Atomization enthalpy at 298.15 K (kcal/mol): -1684.552930572
Atomization free energy at 298.15 K (kcal/mol): -1542.371313843