Molecule SMILES: CN1CC(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.55711, 1.15069, 0.92668
Dipole moment mu (Debye): 4.7062
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1233.0103
Zero-point vibrational energy (Hartree): 0.123794
Internal energy at 0 K (Hartree): -437.897082
Internal energy at 298.15 K (Hartree): -437.888424
Enthalpy at 298.15 K (Hartree): -437.88748
Free energy at 298.15 K (Hartree): -437.930799
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1632.4772136801
Atomization energy at 298.15 K (kcal/mol): -1641.264849716
Atomization enthalpy at 298.15 K (kcal/mol): -1650.154769719
Atomization free energy at 298.15 K (kcal/mol): -1523.872348523