Molecule SMILES: CC(O)C1(NC1C)C#C
Rotational constants A, B, C (GHz): 1.87878, 1.46808, 1.13825
Dipole moment mu (Debye): 1.8792
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1220.6275
Zero-point vibrational energy (Hartree): 0.167721
Internal energy at 0 K (Hartree): -403.093872
Internal energy at 298.15 K (Hartree): -403.083442
Enthalpy at 298.15 K (Hartree): -403.082497
Free energy at 298.15 K (Hartree): -403.128964
Heat capacity at 298.15 K (cal/mol K): 38.566
Atomization energy at 0 K (kcal/mol): -1891.955322725
Atomization energy at 298.15 K (kcal/mol): -1903.185851298
Atomization enthalpy at 298.15 K (kcal/mol): -1914.447127812
Atomization free energy at 298.15 K (kcal/mol): -1757.727382571