Molecule SMILES: CC(C#C)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.58891, 1.30663, 1.00373
Dipole moment mu (Debye): 2.0167
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1227.8413
Zero-point vibrational energy (Hartree): 0.169398
Internal energy at 0 K (Hartree): -403.084561
Internal energy at 298.15 K (Hartree): -403.074734
Enthalpy at 298.15 K (Hartree): -403.07379
Free energy at 298.15 K (Hartree): -403.119121
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -1886.1125864261
Atomization energy at 298.15 K (kcal/mol): -1897.7215029261
Atomization enthalpy at 298.15 K (kcal/mol): -1908.983406949
Atomization free energy at 298.15 K (kcal/mol): -1751.5508114841