Molecule SMILES: CC(CO)(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.84124, 1.50763, 1.29606
Dipole moment mu (Debye): 2.8091
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1121.5061
Zero-point vibrational energy (Hartree): 0.145222
Internal energy at 0 K (Hartree): -439.08539
Internal energy at 298.15 K (Hartree): -439.075336
Enthalpy at 298.15 K (Hartree): -439.074392
Free energy at 298.15 K (Hartree): -439.120096
Heat capacity at 298.15 K (cal/mol K): 37.402
Atomization energy at 0 K (kcal/mol): -1750.2995585381
Atomization energy at 298.15 K (kcal/mol): -1759.988297498
Atomization enthalpy at 298.15 K (kcal/mol): -1770.064209511
Atomization free energy at 298.15 K (kcal/mol): -1628.94433801