Molecule SMILES: CN1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.5605, 2.05405, 1.26701
Dipole moment mu (Debye): 1.5295
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 974.5035
Zero-point vibrational energy (Hartree): 0.140189
Internal energy at 0 K (Hartree): -363.794624
Internal energy at 298.15 K (Hartree): -363.786102
Enthalpy at 298.15 K (Hartree): -363.785158
Free energy at 298.15 K (Hartree): -363.827457
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1608.365180355
Atomization energy at 298.15 K (kcal/mol): -1618.1267103591
Atomization enthalpy at 298.15 K (kcal/mol): -1627.610253876
Atomization free energy at 298.15 K (kcal/mol): -1495.217777547