Molecule SMILES: CC1=CC2NC2C2OC12
Rotational constants A, B, C (GHz): 2.81921, 1.7005, 1.22077
Dipole moment mu (Debye): 2.952
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1043.029
Zero-point vibrational energy (Hartree): 0.149126
Internal energy at 0 K (Hartree): -401.913956
Internal energy at 298.15 K (Hartree): -401.906517
Enthalpy at 298.15 K (Hartree): -401.905573
Free energy at 298.15 K (Hartree): -401.945629
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1779.399033395
Atomization energy at 298.15 K (kcal/mol): -1790.7293358991
Atomization enthalpy at 298.15 K (kcal/mol): -1800.805247912
Atomization free energy at 298.15 K (kcal/mol): -1656.396601742