Molecule SMILES: CC(C#C)C(C)=NO
Rotational constants A, B, C (GHz): 3.22698, 1.3992, 1.10249
Dipole moment mu (Debye): 0.4104
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1098.4306
Zero-point vibrational energy (Hartree): 0.138312
Internal energy at 0 K (Hartree): -363.794421
Internal energy at 298.15 K (Hartree): -363.784845
Enthalpy at 298.15 K (Hartree): -363.783901
Free energy at 298.15 K (Hartree): -363.828868
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1608.2377960281
Atomization energy at 298.15 K (kcal/mol): -1617.3379315461
Atomization enthalpy at 298.15 K (kcal/mol): -1626.821475063
Atomization free energy at 298.15 K (kcal/mol): -1496.1031927461