Molecule SMILES: OC1CCC2=CNN=C12
Rotational constants A, B, C (GHz): 3.00647, 1.58551, 1.15088
Dipole moment mu (Debye): 3.6787
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1047.8543
Zero-point vibrational energy (Hartree): 0.139477
Internal energy at 0 K (Hartree): -418.029648
Internal energy at 298.15 K (Hartree): -418.02218
Enthalpy at 298.15 K (Hartree): -418.021236
Free energy at 298.15 K (Hartree): -418.061643
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1703.3926332791
Atomization energy at 298.15 K (kcal/mol): -1713.8155577691
Atomization enthalpy at 298.15 K (kcal/mol): -1723.298473777
Atomization free energy at 298.15 K (kcal/mol): -1586.9696334911