Molecule SMILES: CCC1C2NC2C=C1C
Rotational constants A, B, C (GHz): 2.09419, 1.63469, 1.02366
Dipole moment mu (Debye): 1.2736
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1246.9102
Zero-point vibrational energy (Hartree): 0.194809
Internal energy at 0 K (Hartree): -367.20618
Internal energy at 298.15 K (Hartree): -367.197115
Enthalpy at 298.15 K (Hartree): -367.196171
Free energy at 298.15 K (Hartree): -367.239849
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -2098.762836346
Atomization energy at 298.15 K (kcal/mol): -2112.627647701
Atomization enthalpy at 298.15 K (kcal/mol): -2125.075543734
Atomization free energy at 298.15 K (kcal/mol): -1950.527012785