Molecule SMILES: C1OCC2NC2C=C1
Rotational constants A, B, C (GHz): 3.0654, 2.42604, 1.56031
Dipole moment mu (Debye): 2.3826
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 834.098
Zero-point vibrational energy (Hartree): 0.144779
Internal energy at 0 K (Hartree): -363.826804
Internal energy at 298.15 K (Hartree): -363.820098
Enthalpy at 298.15 K (Hartree): -363.819154
Free energy at 298.15 K (Hartree): -363.85775
Heat capacity at 298.15 K (cal/mol K): 26.188
Atomization energy at 0 K (kcal/mol): -1628.558419975
Atomization energy at 298.15 K (kcal/mol): -1639.459506323
Atomization enthalpy at 298.15 K (kcal/mol): -1648.94304984
Atomization free energy at 298.15 K (kcal/mol): -1514.226907684