Molecule SMILES: CC1C(C#C)N1CC=O
Rotational constants A, B, C (GHz): 2.24161, 1.15661, 0.92003
Dipole moment mu (Debye): 3.1307
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1322.198
Zero-point vibrational energy (Hartree): 0.143583
Internal energy at 0 K (Hartree): -401.888635
Internal energy at 298.15 K (Hartree): -401.878755
Enthalpy at 298.15 K (Hartree): -401.877811
Free energy at 298.15 K (Hartree): -401.92442
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1763.5098780061
Atomization energy at 298.15 K (kcal/mol): -1773.3084310411
Atomization enthalpy at 298.15 K (kcal/mol): -1783.384343054
Atomization free energy at 298.15 K (kcal/mol): -1643.0877633611