Molecule SMILES: CN1C2CC2(O)C1C#C
Rotational constants A, B, C (GHz): 2.23198, 1.66478, 1.18231
Dipole moment mu (Debye): 0.6721
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1091.3511
Zero-point vibrational energy (Hartree): 0.145222
Internal energy at 0 K (Hartree): -401.854444
Internal energy at 298.15 K (Hartree): -401.845515
Enthalpy at 298.15 K (Hartree): -401.844571
Free energy at 298.15 K (Hartree): -401.887531
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1742.054717787
Atomization energy at 298.15 K (kcal/mol): -1752.450031881
Atomization enthalpy at 298.15 K (kcal/mol): -1762.525943894
Atomization free energy at 298.15 K (kcal/mol): -1619.93958386