Molecule SMILES: COC1C2NC2C1(C)O
Rotational constants A, B, C (GHz): 2.15545, 1.57629, 1.22827
Dipole moment mu (Debye): 1.7234
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1126.5202
Zero-point vibrational energy (Hartree): 0.168756
Internal energy at 0 K (Hartree): -440.221766
Internal energy at 298.15 K (Hartree): -440.212278
Enthalpy at 298.15 K (Hartree): -440.211334
Free energy at 298.15 K (Hartree): -440.255652
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1835.534106008
Atomization energy at 298.15 K (kcal/mol): -1847.35512055
Atomization enthalpy at 298.15 K (kcal/mol): -1858.617024573
Atomization free energy at 298.15 K (kcal/mol): -1700.293366328