Molecule SMILES: CCC#CC(=NO)CO
Rotational constants A, B, C (GHz): 3.66559, 0.65396, 0.57523
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1930.8658
Zero-point vibrational energy (Hartree): 0.145024
Internal energy at 0 K (Hartree): -439.014688
Internal energy at 298.15 K (Hartree): -439.004252
Enthalpy at 298.15 K (Hartree): -439.003308
Free energy at 298.15 K (Hartree): -439.051661
Heat capacity at 298.15 K (cal/mol K): 36.503
Atomization energy at 0 K (kcal/mol): -1705.9334172201
Atomization energy at 298.15 K (kcal/mol): -1715.3824477421
Atomization enthalpy at 298.15 K (kcal/mol): -1725.4583597551
Atomization free energy at 298.15 K (kcal/mol): -1586.0007595951