Molecule SMILES: COC1(C)OCCC=C1
Rotational constants A, B, C (GHz): 2.87468, 1.27779, 1.19157
Dipole moment mu (Debye): 1.3554
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1182.7217
Zero-point vibrational energy (Hartree): 0.181598
Internal energy at 0 K (Hartree): -424.228656
Internal energy at 298.15 K (Hartree): -424.219386
Enthalpy at 298.15 K (Hartree): -424.218441
Free energy at 298.15 K (Hartree): -424.262535
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1988.4618143621
Atomization energy at 298.15 K (kcal/mol): -2001.3088061191
Atomization enthalpy at 298.15 K (kcal/mol): -2013.163078638
Atomization free energy at 298.15 K (kcal/mol): -1846.839308152