Molecule SMILES: CC#CC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.51278, 0.9498, 0.87679
Dipole moment mu (Debye): 2.0802
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1351.3173
Zero-point vibrational energy (Hartree): 0.123864
Internal energy at 0 K (Hartree): -400.719634
Internal energy at 298.15 K (Hartree): -400.711324
Enthalpy at 298.15 K (Hartree): -400.71038
Free energy at 298.15 K (Hartree): -400.754344
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1657.8028494111
Atomization energy at 298.15 K (kcal/mol): -1666.8094860881
Atomization enthalpy at 298.15 K (kcal/mol): -1675.699406091
Atomization free energy at 298.15 K (kcal/mol): -1550.0771243631