Molecule SMILES: C#CC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.80784, 1.81425, 1.55774
Dipole moment mu (Debye): 1.222
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 799.5837
Zero-point vibrational energy (Hartree): 0.095544
Internal energy at 0 K (Hartree): -361.41848
Internal energy at 298.15 K (Hartree): -361.412057
Enthalpy at 298.15 K (Hartree): -361.411113
Free energy at 298.15 K (Hartree): -361.448845
Heat capacity at 298.15 K (cal/mol K): 24.913
Atomization energy at 0 K (kcal/mol): -1373.016674887
Atomization energy at 298.15 K (kcal/mol): -1380.5411353061
Atomization enthalpy at 298.15 K (kcal/mol): -1387.652694803
Atomization free energy at 298.15 K (kcal/mol): -1285.0625034111