Molecule SMILES: CC(NC=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.37235, 1.03241, 0.95728
Dipole moment mu (Debye): 3.6579
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1365.423
Zero-point vibrational energy (Hartree): 0.168158
Internal energy at 0 K (Hartree): -403.149104
Internal energy at 298.15 K (Hartree): -403.138492
Enthalpy at 298.15 K (Hartree): -403.137548
Free energy at 298.15 K (Hartree): -403.185016
Heat capacity at 298.15 K (cal/mol K): 38.202
Atomization energy at 0 K (kcal/mol): -1926.613899813
Atomization energy at 298.15 K (kcal/mol): -1937.730221748
Atomization enthalpy at 298.15 K (kcal/mol): -1948.992125771
Atomization free energy at 298.15 K (kcal/mol): -1792.900517039