Molecule SMILES: CC1N(C)C1(C=O)C#C
Rotational constants A, B, C (GHz): 2.23401, 1.35429, 1.21422
Dipole moment mu (Debye): 1.26
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1154.3004
Zero-point vibrational energy (Hartree): 0.143348
Internal energy at 0 K (Hartree): -401.890809
Internal energy at 298.15 K (Hartree): -401.880884
Enthalpy at 298.15 K (Hartree): -401.87994
Free energy at 298.15 K (Hartree): -401.925007
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -1764.874082572
Atomization energy at 298.15 K (kcal/mol): -1774.644397702
Atomization enthalpy at 298.15 K (kcal/mol): -1784.720309715
Atomization free energy at 298.15 K (kcal/mol): -1643.456111144