Molecule SMILES: COCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 2.70246, 1.09881, 0.89644
Dipole moment mu (Debye): 2.0411
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1371.2309
Zero-point vibrational energy (Hartree): 0.169763
Internal energy at 0 K (Hartree): -440.217225
Internal energy at 298.15 K (Hartree): -440.207727
Enthalpy at 298.15 K (Hartree): -440.206783
Free energy at 298.15 K (Hartree): -440.252342
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1832.6845876391
Atomization energy at 298.15 K (kcal/mol): -1844.4993270911
Atomization enthalpy at 298.15 K (kcal/mol): -1855.761231114
Atomization free energy at 298.15 K (kcal/mol): -1698.2163115381