Molecule SMILES: CC#CC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.08759, 1.08213, 0.75507
Dipole moment mu (Debye): 3.4241
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1515.5246
Zero-point vibrational energy (Hartree): 0.145671
Internal energy at 0 K (Hartree): -401.909555
Internal energy at 298.15 K (Hartree): -401.899502
Enthalpy at 298.15 K (Hartree): -401.898558
Free energy at 298.15 K (Hartree): -401.947313
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -1776.6373662861
Atomization energy at 298.15 K (kcal/mol): -1786.327360264
Atomization enthalpy at 298.15 K (kcal/mol): -1796.403272277
Atomization free energy at 298.15 K (kcal/mol): -1657.453326898