Molecule SMILES: O=C1CC(C#C)C(=O)N1
Rotational constants A, B, C (GHz): 2.93107, 1.30739, 0.95957
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1150.8858
Zero-point vibrational energy (Hartree): 0.100864
Internal energy at 0 K (Hartree): -436.732449
Internal energy at 298.15 K (Hartree): -436.724516
Enthalpy at 298.15 K (Hartree): -436.723571
Free energy at 298.15 K (Hartree): -436.765692
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1529.5111443971
Atomization energy at 298.15 K (kcal/mol): -1536.97661897
Atomization enthalpy at 298.15 K (kcal/mol): -1544.679919454
Atomization free energy at 298.15 K (kcal/mol): -1433.979801746