Molecule SMILES: OC1CCC2=C1NN=C2
Rotational constants A, B, C (GHz): 2.98892, 1.57326, 1.13073
Dipole moment mu (Debye): 1.3304
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1057.2942
Zero-point vibrational energy (Hartree): 0.139912
Internal energy at 0 K (Hartree): -418.029065
Internal energy at 298.15 K (Hartree): -418.021688
Enthalpy at 298.15 K (Hartree): -418.020743
Free energy at 298.15 K (Hartree): -418.061081
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1703.0267955321
Atomization energy at 298.15 K (kcal/mol): -1713.5068233411
Atomization enthalpy at 298.15 K (kcal/mol): -1722.98911184
Atomization free energy at 298.15 K (kcal/mol): -1586.616973433