Molecule SMILES: CC(=O)C#CCC1CN1
Rotational constants A, B, C (GHz): 4.62074, 0.59821, 0.56073
Dipole moment mu (Debye): 3.059
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1964.2743
Zero-point vibrational energy (Hartree): 0.145555
Internal energy at 0 K (Hartree): -401.909481
Internal energy at 298.15 K (Hartree): -401.899539
Enthalpy at 298.15 K (Hartree): -401.898595
Free energy at 298.15 K (Hartree): -401.946886
Heat capacity at 298.15 K (cal/mol K): 34.044
Atomization energy at 0 K (kcal/mol): -1776.5909306201
Atomization energy at 298.15 K (kcal/mol): -1786.350578097
Atomization enthalpy at 298.15 K (kcal/mol): -1796.42649011
Atomization free energy at 298.15 K (kcal/mol): -1657.185380555