Molecule SMILES: COC1C2NC2C1CO
Rotational constants A, B, C (GHz): 2.12954, 1.5861, 1.05855
Dipole moment mu (Debye): 1.3145
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1183.3836
Zero-point vibrational energy (Hartree): 0.170495
Internal energy at 0 K (Hartree): -440.213193
Internal energy at 298.15 K (Hartree): -440.204012
Enthalpy at 298.15 K (Hartree): -440.203068
Free energy at 298.15 K (Hartree): -440.247105
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1830.154471351
Atomization energy at 298.15 K (kcal/mol): -1842.168131156
Atomization enthalpy at 298.15 K (kcal/mol): -1853.430035179
Atomization free energy at 298.15 K (kcal/mol): -1694.930046905