Molecule SMILES: C#CC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 4.03437, 1.325, 1.23979
Dipole moment mu (Debye): 1.5355
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1019.202
Zero-point vibrational energy (Hartree): 0.125846
Internal energy at 0 K (Hartree): -400.70482
Internal energy at 298.15 K (Hartree): -400.697778
Enthalpy at 298.15 K (Hartree): -400.696834
Free energy at 298.15 K (Hartree): -400.736082
Heat capacity at 298.15 K (cal/mol K): 28.188
Atomization energy at 0 K (kcal/mol): -1648.5069310851
Atomization energy at 298.15 K (kcal/mol): -1658.3092491741
Atomization enthalpy at 298.15 K (kcal/mol): -1667.199169177
Atomization free energy at 298.15 K (kcal/mol): -1538.6175550051