Molecule SMILES: CC1(C#C)N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.39513, 1.51938, 1.45154
Dipole moment mu (Debye): 1.7908
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1031.7091
Zero-point vibrational energy (Hartree): 0.145529
Internal energy at 0 K (Hartree): -401.832055
Internal energy at 298.15 K (Hartree): -401.823237
Enthalpy at 298.15 K (Hartree): -401.822293
Free energy at 298.15 K (Hartree): -401.864948
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -1728.0054187861
Atomization energy at 298.15 K (kcal/mol): -1738.4703863791
Atomization enthalpy at 298.15 K (kcal/mol): -1748.546298392
Atomization free energy at 298.15 K (kcal/mol): -1605.7685481131