Molecule SMILES: OCCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 5.29485, 0.77906, 0.7318
Dipole moment mu (Debye): 2.7409
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1562.9508
Zero-point vibrational energy (Hartree): 0.171863
Internal energy at 0 K (Hartree): -403.124428
Internal energy at 298.15 K (Hartree): -403.115672
Enthalpy at 298.15 K (Hartree): -403.114728
Free energy at 298.15 K (Hartree): -403.15858
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1911.1294877291
Atomization energy at 298.15 K (kcal/mol): -1923.410466368
Atomization enthalpy at 298.15 K (kcal/mol): -1934.672370391
Atomization free energy at 298.15 K (kcal/mol): -1776.311689115