Molecule SMILES: CN(C1CC1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.6693, 1.0387, 0.86845
Dipole moment mu (Debye): 3.6449
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1336.8211
Zero-point vibrational energy (Hartree): 0.145672
Internal energy at 0 K (Hartree): -401.915441
Internal energy at 298.15 K (Hartree): -401.905911
Enthalpy at 298.15 K (Hartree): -401.904967
Free energy at 298.15 K (Hartree): -401.950462
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1780.33088426
Atomization energy at 298.15 K (kcal/mol): -1790.3490654451
Atomization enthalpy at 298.15 K (kcal/mol): -1800.424977458
Atomization free energy at 298.15 K (kcal/mol): -1659.4293527391