Molecule SMILES: CC1CC=CC2NC2C1
Rotational constants A, B, C (GHz): 2.72714, 1.43774, 1.09993
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1184.0387
Zero-point vibrational energy (Hartree): 0.196881
Internal energy at 0 K (Hartree): -367.199396
Internal energy at 298.15 K (Hartree): -367.191153
Enthalpy at 298.15 K (Hartree): -367.190209
Free energy at 298.15 K (Hartree): -367.23174
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -2094.50581529
Atomization energy at 298.15 K (kcal/mol): -2108.8864390431
Atomization enthalpy at 298.15 K (kcal/mol): -2121.334335076
Atomization free energy at 298.15 K (kcal/mol): -1945.4385423041