Molecule SMILES: CCN1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.26763, 1.24542, 0.9035
Dipole moment mu (Debye): 1.5622
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1348.6448
Zero-point vibrational energy (Hartree): 0.168493
Internal energy at 0 K (Hartree): -403.085665
Internal energy at 298.15 K (Hartree): -403.075779
Enthalpy at 298.15 K (Hartree): -403.074834
Free energy at 298.15 K (Hartree): -403.120663
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1886.805356362
Atomization energy at 298.15 K (kcal/mol): -1898.3772498311
Atomization enthalpy at 298.15 K (kcal/mol): -1909.638526345
Atomization free energy at 298.15 K (kcal/mol): -1752.518430362