Molecule SMILES: CC1(CC#CCO)CN1
Rotational constants A, B, C (GHz): 4.08378, 0.64803, 0.62086
Dipole moment mu (Debye): 2.0541
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1851.7854
Zero-point vibrational energy (Hartree): 0.169188
Internal energy at 0 K (Hartree): -403.089249
Internal energy at 298.15 K (Hartree): -403.078867
Enthalpy at 298.15 K (Hartree): -403.077923
Free energy at 298.15 K (Hartree): -403.126721
Heat capacity at 298.15 K (cal/mol K): 36.817
Atomization energy at 0 K (kcal/mol): -1889.0543486181
Atomization energy at 298.15 K (kcal/mol): -1900.3149976231
Atomization enthalpy at 298.15 K (kcal/mol): -1911.576901646
Atomization free energy at 298.15 K (kcal/mol): -1756.319879884