Molecule SMILES: COCC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.11974, 1.02717, 0.90041
Dipole moment mu (Debye): 1.8591
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1366.3045
Zero-point vibrational energy (Hartree): 0.170802
Internal energy at 0 K (Hartree): -440.219995
Internal energy at 298.15 K (Hartree): -440.210934
Enthalpy at 298.15 K (Hartree): -440.209989
Free energy at 298.15 K (Hartree): -440.254461
Heat capacity at 298.15 K (cal/mol K): 33.458
Atomization energy at 0 K (kcal/mol): -1834.422787569
Atomization energy at 298.15 K (kcal/mol): -1846.511748454
Atomization enthalpy at 298.15 K (kcal/mol): -1857.773024968
Atomization free energy at 298.15 K (kcal/mol): -1699.5460031091