Molecule SMILES: C#CCNC1C2CC1O2
Rotational constants A, B, C (GHz): 3.34571, 1.09485, 0.96492
Dipole moment mu (Debye): 2.042
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1249.3352
Zero-point vibrational energy (Hartree): 0.14675
Internal energy at 0 K (Hartree): -401.819887
Internal energy at 298.15 K (Hartree): -401.81153
Enthalpy at 298.15 K (Hartree): -401.810585
Free energy at 298.15 K (Hartree): -401.853721
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1720.369889274
Atomization energy at 298.15 K (kcal/mol): -1731.1241385161
Atomization enthalpy at 298.15 K (kcal/mol): -1741.19942302
Atomization free energy at 298.15 K (kcal/mol): -1598.72350457