Molecule SMILES: CC#CCC1NC1C
Rotational constants A, B, C (GHz): 6.70558, 0.79222, 0.74882
Dipole moment mu (Debye): 1.4012
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1567.2938
Zero-point vibrational energy (Hartree): 0.163816
Internal energy at 0 K (Hartree): -327.882194
Internal energy at 298.15 K (Hartree): -327.87248
Enthalpy at 298.15 K (Hartree): -327.871535
Free energy at 298.15 K (Hartree): -327.919003
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1799.6493763341
Atomization energy at 298.15 K (kcal/mol): -1810.4406486071
Atomization enthalpy at 298.15 K (kcal/mol): -1821.109556625
Atomization free energy at 298.15 K (kcal/mol): -1675.88201121