Molecule SMILES: CCC#CC1NC1CC
Rotational constants A, B, C (GHz): 3.64726, 0.6351, 0.57175
Dipole moment mu (Debye): 1.227
Isotropic polarizability alpha (Bohr^3): 94.4
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 2052.5218
Zero-point vibrational energy (Hartree): 0.192887
Internal energy at 0 K (Hartree): -367.170938
Internal energy at 298.15 K (Hartree): -367.160228
Enthalpy at 298.15 K (Hartree): -367.159284
Free energy at 298.15 K (Hartree): -367.208467
Heat capacity at 298.15 K (cal/mol K): 37.882
Atomization energy at 0 K (kcal/mol): -2076.648164168
Atomization energy at 298.15 K (kcal/mol): -2089.4807232181
Atomization enthalpy at 298.15 K (kcal/mol): -2101.928619251
Atomization free energy at 298.15 K (kcal/mol): -1930.834525347