Molecule SMILES: COC1C2NC2(C)C1O
Rotational constants A, B, C (GHz): 3.26293, 1.22651, 1.07099
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1211.1138
Zero-point vibrational energy (Hartree): 0.169852
Internal energy at 0 K (Hartree): -440.230401
Internal energy at 298.15 K (Hartree): -440.221117
Enthalpy at 298.15 K (Hartree): -440.220173
Free energy at 298.15 K (Hartree): -440.264117
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1840.952646223
Atomization energy at 298.15 K (kcal/mol): -1852.901672601
Atomization enthalpy at 298.15 K (kcal/mol): -1864.163576624
Atomization free energy at 298.15 K (kcal/mol): -1705.605230013