Molecule SMILES: C#CC1=CCCNC1=O
Rotational constants A, B, C (GHz): 2.90957, 1.42467, 0.9857
Dipole moment mu (Debye): 4.2704
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1157.2405
Zero-point vibrational energy (Hartree): 0.125232
Internal energy at 0 K (Hartree): -400.765632
Internal energy at 298.15 K (Hartree): -400.757536
Enthalpy at 298.15 K (Hartree): -400.756592
Free energy at 298.15 K (Hartree): -400.79827
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1686.667008393
Atomization energy at 298.15 K (kcal/mol): -1695.8079319961
Atomization enthalpy at 298.15 K (kcal/mol): -1704.697851999
Atomization free energy at 298.15 K (kcal/mol): -1577.641084697