Molecule SMILES: CC1NC1CC(O)C#C
Rotational constants A, B, C (GHz): 3.55125, 0.88465, 0.8725
Dipole moment mu (Debye): 3.7289
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1430.1721
Zero-point vibrational energy (Hartree): 0.169785
Internal energy at 0 K (Hartree): -403.0859
Internal energy at 298.15 K (Hartree): -403.076318
Enthalpy at 298.15 K (Hartree): -403.075374
Free energy at 298.15 K (Hartree): -403.120632
Heat capacity at 298.15 K (cal/mol K): 36.093
Atomization energy at 0 K (kcal/mol): -1886.952820977
Atomization energy at 298.15 K (kcal/mol): -1898.7154771821
Atomization enthalpy at 298.15 K (kcal/mol): -1909.977381205
Atomization free energy at 298.15 K (kcal/mol): -1752.498977583