Molecule SMILES: CN1CC(CC#C)C1=O
Rotational constants A, B, C (GHz): 3.69937, 0.99275, 0.82692
Dipole moment mu (Debye): 3.8365
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1390.4609
Zero-point vibrational energy (Hartree): 0.145922
Internal energy at 0 K (Hartree): -401.936749
Internal energy at 298.15 K (Hartree): -401.927131
Enthalpy at 298.15 K (Hartree): -401.926187
Free energy at 298.15 K (Hartree): -401.971936
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1793.7018460321
Atomization energy at 298.15 K (kcal/mol): -1803.664806425
Atomization enthalpy at 298.15 K (kcal/mol): -1813.740718438
Atomization free energy at 298.15 K (kcal/mol): -1672.9044810051