Molecule SMILES: CCC#CC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.30609, 0.78899, 0.65543
Dipole moment mu (Debye): 3.8285
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1721.3063
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -401.92092
Internal energy at 298.15 K (Hartree): -401.911114
Enthalpy at 298.15 K (Hartree): -401.91017
Free energy at 298.15 K (Hartree): -401.957647
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1783.7690060711
Atomization energy at 298.15 K (kcal/mol): -1793.6139947721
Atomization enthalpy at 298.15 K (kcal/mol): -1803.689906785
Atomization free energy at 298.15 K (kcal/mol): -1663.9380049041