Molecule SMILES: CC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.98994, 1.74141, 1.34984
Dipole moment mu (Debye): 1.5531
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 956.3804
Zero-point vibrational energy (Hartree): 0.167827
Internal energy at 0 K (Hartree): -327.915826
Internal energy at 298.15 K (Hartree): -327.908577
Enthalpy at 298.15 K (Hartree): -327.907633
Free energy at 298.15 K (Hartree): -327.947101
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1820.753759022
Atomization energy at 298.15 K (kcal/mol): -1833.09184098
Atomization enthalpy at 298.15 K (kcal/mol): -1843.761376507
Atomization free energy at 298.15 K (kcal/mol): -1693.513759092