Molecule SMILES: CC1N(C)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.42159, 1.25324, 1.09613
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1237.7599
Zero-point vibrational energy (Hartree): 0.167217
Internal energy at 0 K (Hartree): -403.087949
Internal energy at 298.15 K (Hartree): -403.077772
Enthalpy at 298.15 K (Hartree): -403.076828
Free energy at 298.15 K (Hartree): -403.12248
Heat capacity at 298.15 K (cal/mol K): 37.831
Atomization energy at 0 K (kcal/mol): -1888.238586918
Atomization energy at 298.15 K (kcal/mol): -1899.627875268
Atomization enthalpy at 298.15 K (kcal/mol): -1910.889779291
Atomization free energy at 298.15 K (kcal/mol): -1753.658614215