Molecule SMILES: C1CC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 4.60372, 1.9706, 1.65842
Dipole moment mu (Debye): 1.4399
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 814.2275
Zero-point vibrational energy (Hartree): 0.144702
Internal energy at 0 K (Hartree): -326.66001
Internal energy at 298.15 K (Hartree): -326.653853
Enthalpy at 298.15 K (Hartree): -326.652909
Free energy at 298.15 K (Hartree): -326.689994
Heat capacity at 298.15 K (cal/mol K): 25.317
Atomization energy at 0 K (kcal/mol): -1660.569536592
Atomization energy at 298.15 K (kcal/mol): -1671.8157528901
Atomization enthalpy at 298.15 K (kcal/mol): -1681.299296407
Atomization free energy at 298.15 K (kcal/mol): -1545.8903843151