Molecule SMILES: CCC(=O)NC(=N)C#C
Rotational constants A, B, C (GHz): 4.11331, 0.81492, 0.68591
Dipole moment mu (Debye): 5.0673
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1605.3222
Zero-point vibrational energy (Hartree): 0.133441
Internal energy at 0 K (Hartree): -418.008124
Internal energy at 298.15 K (Hartree): -417.998003
Enthalpy at 298.15 K (Hartree): -417.997059
Free energy at 298.15 K (Hartree): -418.04506
Heat capacity at 298.15 K (cal/mol K): 35.109
Atomization energy at 0 K (kcal/mol): -1689.8861295631
Atomization energy at 298.15 K (kcal/mol): -1698.644272676
Atomization enthalpy at 298.15 K (kcal/mol): -1708.127188684
Atomization free energy at 298.15 K (kcal/mol): -1576.563651744