Molecule SMILES: CC#CC1(CN1)C(C)O
Rotational constants A, B, C (GHz): 2.00833, 1.15804, 0.92419
Dipole moment mu (Debye): 2.931
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1406.8713
Zero-point vibrational energy (Hartree): 0.168315
Internal energy at 0 K (Hartree): -403.100972
Internal energy at 298.15 K (Hartree): -403.090274
Enthalpy at 298.15 K (Hartree): -403.08933
Free energy at 298.15 K (Hartree): -403.138145
Heat capacity at 298.15 K (cal/mol K): 37.854
Atomization energy at 0 K (kcal/mol): -1896.4106366251
Atomization energy at 298.15 K (kcal/mol): -1907.4729927861
Atomization enthalpy at 298.15 K (kcal/mol): -1918.734896809
Atomization free energy at 298.15 K (kcal/mol): -1763.4885427001