Molecule SMILES: COC1C2NC2C1OC
Rotational constants A, B, C (GHz): 2.11087, 1.71094, 1.22388
Dipole moment mu (Debye): 1.9637
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1109.7554
Zero-point vibrational energy (Hartree): 0.170136
Internal energy at 0 K (Hartree): -440.202443
Internal energy at 298.15 K (Hartree): -440.193278
Enthalpy at 298.15 K (Hartree): -440.192333
Free energy at 298.15 K (Hartree): -440.236293
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -1823.4087496011
Atomization energy at 298.15 K (kcal/mol): -1835.43244955
Atomization enthalpy at 298.15 K (kcal/mol): -1846.693726064
Atomization free energy at 298.15 K (kcal/mol): -1688.145419597