Molecule SMILES: CCC1=CC2NC2CC1
Rotational constants A, B, C (GHz): 3.46962, 1.1081, 0.96085
Dipole moment mu (Debye): 1.2033
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1327.236
Zero-point vibrational energy (Hartree): 0.19649
Internal energy at 0 K (Hartree): -367.212492
Internal energy at 298.15 K (Hartree): -367.203903
Enthalpy at 298.15 K (Hartree): -367.202959
Free energy at 298.15 K (Hartree): -367.245729
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -2102.723673154
Atomization energy at 298.15 K (kcal/mol): -2116.8871787931
Atomization enthalpy at 298.15 K (kcal/mol): -2129.335074826
Atomization free energy at 298.15 K (kcal/mol): -1954.216765705