Molecule SMILES: CC#CC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.85637, 1.13739, 0.95558
Dipole moment mu (Debye): 3.4959
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1271.025
Zero-point vibrational energy (Hartree): 0.123482
Internal energy at 0 K (Hartree): -400.716059
Internal energy at 298.15 K (Hartree): -400.707426
Enthalpy at 298.15 K (Hartree): -400.706482
Free energy at 298.15 K (Hartree): -400.751027
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1655.559504736
Atomization energy at 298.15 K (kcal/mol): -1664.3634560061
Atomization enthalpy at 298.15 K (kcal/mol): -1673.253376009
Atomization free energy at 298.15 K (kcal/mol): -1547.9956770101