Molecule SMILES: OCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 5.10374, 1.37049, 1.19354
Dipole moment mu (Debye): 1.8853
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1012.5851
Zero-point vibrational energy (Hartree): 0.143632
Internal energy at 0 K (Hartree): -363.836979
Internal energy at 298.15 K (Hartree): -363.829752
Enthalpy at 298.15 K (Hartree): -363.828808
Free energy at 298.15 K (Hartree): -363.868511
Heat capacity at 298.15 K (cal/mol K): 27.833
Atomization energy at 0 K (kcal/mol): -1634.94332405
Atomization energy at 298.15 K (kcal/mol): -1645.517478209
Atomization enthalpy at 298.15 K (kcal/mol): -1655.001021726
Atomization free energy at 298.15 K (kcal/mol): -1520.9795320331