Molecule SMILES: CC1(C#C)C2NC1C2=O
Rotational constants A, B, C (GHz): 2.38045, 1.81631, 1.18182
Dipole moment mu (Debye): 1.8827
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1032.5392
Zero-point vibrational energy (Hartree): 0.122646
Internal energy at 0 K (Hartree): -400.65546
Internal energy at 298.15 K (Hartree): -400.647308
Enthalpy at 298.15 K (Hartree): -400.646364
Free energy at 298.15 K (Hartree): -400.687839
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1617.533086845
Atomization energy at 298.15 K (kcal/mol): -1626.6388699441
Atomization enthalpy at 298.15 K (kcal/mol): -1635.528789947
Atomization free energy at 298.15 K (kcal/mol): -1508.3446383181