Molecule SMILES: CC1N2CC2C1(O)C#C
Rotational constants A, B, C (GHz): 2.58008, 1.42802, 1.2952
Dipole moment mu (Debye): 1.7236
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1078.0719
Zero-point vibrational energy (Hartree): 0.145276
Internal energy at 0 K (Hartree): -401.862408
Internal energy at 298.15 K (Hartree): -401.853398
Enthalpy at 298.15 K (Hartree): -401.852453
Free energy at 298.15 K (Hartree): -401.895555
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1747.0521994631
Atomization energy at 298.15 K (kcal/mol): -1757.3966853281
Atomization enthalpy at 298.15 K (kcal/mol): -1767.471969832
Atomization free energy at 298.15 K (kcal/mol): -1624.974716076