Molecule SMILES: COCC1NC1C1CO1
Rotational constants A, B, C (GHz): 4.22817, 0.75872, 0.70935
Dipole moment mu (Debye): 1.3596
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1625.1115
Zero-point vibrational energy (Hartree): 0.169661
Internal energy at 0 K (Hartree): -440.212819
Internal energy at 298.15 K (Hartree): -440.203203
Enthalpy at 298.15 K (Hartree): -440.202259
Free energy at 298.15 K (Hartree): -440.248753
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1829.9197829851
Atomization energy at 298.15 K (kcal/mol): -1841.660476375
Atomization enthalpy at 298.15 K (kcal/mol): -1852.922380398
Atomization free energy at 298.15 K (kcal/mol): -1695.964181737