Molecule SMILES: CN1CC2(C#C)C(O)C12
Rotational constants A, B, C (GHz): 3.09661, 1.27123, 1.05968
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1174.1451
Zero-point vibrational energy (Hartree): 0.145541
Internal energy at 0 K (Hartree): -401.857346
Internal energy at 298.15 K (Hartree): -401.848337
Enthalpy at 298.15 K (Hartree): -401.847393
Free energy at 298.15 K (Hartree): -401.890512
Heat capacity at 298.15 K (cal/mol K): 34.33
Atomization energy at 0 K (kcal/mol): -1743.875748905
Atomization energy at 298.15 K (kcal/mol): -1754.2208622791
Atomization enthalpy at 298.15 K (kcal/mol): -1764.296774292
Atomization free energy at 298.15 K (kcal/mol): -1621.810188189