Molecule SMILES: C#CC1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.89163, 1.76166, 1.37663
Dipole moment mu (Debye): 3.3367
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 932.4952
Zero-point vibrational energy (Hartree): 0.117226
Internal energy at 0 K (Hartree): -362.634424
Internal energy at 298.15 K (Hartree): -362.626286
Enthalpy at 298.15 K (Hartree): -362.625342
Free energy at 298.15 K (Hartree): -362.667352
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1508.180858469
Atomization energy at 298.15 K (kcal/mol): -1516.406246441
Atomization enthalpy at 298.15 K (kcal/mol): -1524.703797948
Atomization free energy at 298.15 K (kcal/mol): -1408.464030788