Molecule SMILES: NC(=O)C(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.94378, 1.53113, 0.94867
Dipole moment mu (Debye): 2.9797
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1248.9082
Zero-point vibrational energy (Hartree): 0.14597
Internal energy at 0 K (Hartree): -401.934496
Internal energy at 298.15 K (Hartree): -401.924918
Enthalpy at 298.15 K (Hartree): -401.923974
Free energy at 298.15 K (Hartree): -401.969505
Heat capacity at 298.15 K (cal/mol K): 35.346
Atomization energy at 0 K (kcal/mol): -1792.288068255
Atomization energy at 298.15 K (kcal/mol): -1802.276129008
Atomization enthalpy at 298.15 K (kcal/mol): -1812.352041021
Atomization free energy at 298.15 K (kcal/mol): -1671.379006626