Molecule SMILES: CC1NC1(CC#C)C=O
Rotational constants A, B, C (GHz): 2.20011, 1.3087, 0.94009
Dipole moment mu (Debye): 2.269
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1280.3549
Zero-point vibrational energy (Hartree): 0.144656
Internal energy at 0 K (Hartree): -401.904341
Internal energy at 298.15 K (Hartree): -401.894612
Enthalpy at 298.15 K (Hartree): -401.893668
Free energy at 298.15 K (Hartree): -401.939277
Heat capacity at 298.15 K (cal/mol K): 35.088
Atomization energy at 0 K (kcal/mol): -1773.36553436
Atomization energy at 298.15 K (kcal/mol): -1783.2588412541
Atomization enthalpy at 298.15 K (kcal/mol): -1793.334753267
Atomization free energy at 298.15 K (kcal/mol): -1652.410664574