Molecule SMILES: CC#CC1(CN(C1)C)O
Rotational constants A, B, C (GHz): 3.02653, 0.89658, 0.77988
Dipole moment mu (Debye): 1.4768
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1566.548
Zero-point vibrational energy (Hartree): 0.167966
Internal energy at 0 K (Hartree): -403.094238
Internal energy at 298.15 K (Hartree): -403.083762
Enthalpy at 298.15 K (Hartree): -403.082817
Free energy at 298.15 K (Hartree): -403.131039
Heat capacity at 298.15 K (cal/mol K): 37.008
Atomization energy at 0 K (kcal/mol): -1892.1849910191
Atomization energy at 298.15 K (kcal/mol): -1903.386654178
Atomization enthalpy at 298.15 K (kcal/mol): -1914.647930692
Atomization free energy at 298.15 K (kcal/mol): -1759.029463746