Molecule SMILES: CC1(NC1CO)C#C
Rotational constants A, B, C (GHz): 4.2663, 1.19954, 1.07823
Dipole moment mu (Debye): 1.5899
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1121.4076
Zero-point vibrational energy (Hartree): 0.140294
Internal energy at 0 K (Hartree): -363.798941
Internal energy at 298.15 K (Hartree): -363.790019
Enthalpy at 298.15 K (Hartree): -363.789075
Free energy at 298.15 K (Hartree): -363.83243
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1611.074136708
Atomization energy at 298.15 K (kcal/mol): -1620.584663112
Atomization enthalpy at 298.15 K (kcal/mol): -1630.068206629
Atomization free energy at 298.15 K (kcal/mol): -1498.338379804