Molecule SMILES: COCC1(C)CCO1
Rotational constants A, B, C (GHz): 3.85267, 1.26959, 1.166
Dipole moment mu (Debye): 1.3231
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1134.0414
Zero-point vibrational energy (Hartree): 0.175193
Internal energy at 0 K (Hartree): -386.11591
Internal energy at 298.15 K (Hartree): -386.106727
Enthalpy at 298.15 K (Hartree): -386.105783
Free energy at 298.15 K (Hartree): -386.150145
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1821.560735596
Atomization energy at 298.15 K (kcal/mol): -1833.5731403831
Atomization enthalpy at 298.15 K (kcal/mol): -1844.835671915
Atomization free energy at 298.15 K (kcal/mol): -1689.288740995