Molecule SMILES: CC1(NC1C1CO1)C#C
Rotational constants A, B, C (GHz): 3.23238, 0.95735, 0.9154
Dipole moment mu (Debye): 2.1033
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1350.4694
Zero-point vibrational energy (Hartree): 0.145126
Internal energy at 0 K (Hartree): -401.863584
Internal energy at 298.15 K (Hartree): -401.854274
Enthalpy at 298.15 K (Hartree): -401.85333
Free energy at 298.15 K (Hartree): -401.898017
Heat capacity at 298.15 K (cal/mol K): 34.306
Atomization energy at 0 K (kcal/mol): -1747.790150047
Atomization energy at 298.15 K (kcal/mol): -1757.946383212
Atomization enthalpy at 298.15 K (kcal/mol): -1768.022295225
Atomization free energy at 298.15 K (kcal/mol): -1626.519643234