Molecule SMILES: COC1C2NC1C2(C)O
Rotational constants A, B, C (GHz): 3.71673, 1.17856, 1.01049
Dipole moment mu (Debye): 2.3866
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1225.4427
Zero-point vibrational energy (Hartree): 0.169769
Internal energy at 0 K (Hartree): -440.188325
Internal energy at 298.15 K (Hartree): -440.179197
Enthalpy at 298.15 K (Hartree): -440.178252
Free energy at 298.15 K (Hartree): -440.222394
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -1814.5495775391
Atomization energy at 298.15 K (kcal/mol): -1826.596495321
Atomization enthalpy at 298.15 K (kcal/mol): -1837.857771835
Atomization free energy at 298.15 K (kcal/mol): -1679.4236720061