Molecule SMILES: CN1C2CC(O)(C#C)C12
Rotational constants A, B, C (GHz): 2.36453, 1.6859, 1.20454
Dipole moment mu (Debye): 1.932
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1067.2103
Zero-point vibrational energy (Hartree): 0.145043
Internal energy at 0 K (Hartree): -401.853047
Internal energy at 298.15 K (Hartree): -401.844121
Enthalpy at 298.15 K (Hartree): -401.843177
Free energy at 298.15 K (Hartree): -401.886072
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1741.178087714
Atomization energy at 298.15 K (kcal/mol): -1751.575284335
Atomization enthalpy at 298.15 K (kcal/mol): -1761.651196348
Atomization free energy at 298.15 K (kcal/mol): -1619.024048229