Molecule SMILES: CCC(=O)C#CC1CN1
Rotational constants A, B, C (GHz): 5.78234, 0.58416, 0.55515
Dipole moment mu (Debye): 2.3725
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 2007.5482
Zero-point vibrational energy (Hartree): 0.145857
Internal energy at 0 K (Hartree): -401.912793
Internal energy at 298.15 K (Hartree): -401.902859
Enthalpy at 298.15 K (Hartree): -401.901914
Free energy at 298.15 K (Hartree): -401.949663
Heat capacity at 298.15 K (cal/mol K): 34.017
Atomization energy at 0 K (kcal/mol): -1778.6692404281
Atomization energy at 298.15 K (kcal/mol): -1788.433907977
Atomization enthalpy at 298.15 K (kcal/mol): -1798.509192481
Atomization free energy at 298.15 K (kcal/mol): -1658.927973048