Molecule SMILES: CC1C2NC2C(C)=C1C
Rotational constants A, B, C (GHz): 2.08734, 1.7921, 1.08876
Dipole moment mu (Debye): 1.3432
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1198.1206
Zero-point vibrational energy (Hartree): 0.194061
Internal energy at 0 K (Hartree): -367.212846
Internal energy at 298.15 K (Hartree): -367.203494
Enthalpy at 298.15 K (Hartree): -367.20255
Free energy at 298.15 K (Hartree): -367.246372
Heat capacity at 298.15 K (cal/mol K): 35.939
Atomization energy at 0 K (kcal/mol): -2102.94581134
Atomization energy at 298.15 K (kcal/mol): -2116.630527612
Atomization enthalpy at 298.15 K (kcal/mol): -2129.078423645
Atomization free energy at 298.15 K (kcal/mol): -1954.620253992