Molecule SMILES: C1CC2NC2C=C1
Rotational constants A, B, C (GHz): 4.3951, 3.07192, 2.04548
Dipole moment mu (Debye): 1.521
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 659.3462
Zero-point vibrational energy (Hartree): 0.139988
Internal energy at 0 K (Hartree): -288.625728
Internal energy at 298.15 K (Hartree): -288.619884
Enthalpy at 298.15 K (Hartree): -288.61894
Free energy at 298.15 K (Hartree): -288.655174
Heat capacity at 298.15 K (cal/mol K): 23.176
Atomization energy at 0 K (kcal/mol): -1542.905324002
Atomization energy at 298.15 K (kcal/mol): -1553.458770364
Atomization enthalpy at 298.15 K (kcal/mol): -1562.349945385
Atomization free energy at 298.15 K (kcal/mol): -1437.015690288