Molecule SMILES: COCC#CC(=O)N
Rotational constants A, B, C (GHz): 7.78183, 0.69169, 0.64037
Dipole moment mu (Debye): 4.939
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1684.102
Zero-point vibrational energy (Hartree): 0.116136
Internal energy at 0 K (Hartree): -399.782423
Internal energy at 298.15 K (Hartree): -399.772686
Enthalpy at 298.15 K (Hartree): -399.771742
Free energy at 298.15 K (Hartree): -399.819004
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1464.3757101971
Atomization energy at 298.15 K (kcal/mol): -1471.5970837691
Atomization enthalpy at 298.15 K (kcal/mol): -1479.894635276
Atomization free energy at 298.15 K (kcal/mol): -1366.695149221