Molecule SMILES: CC(C)C#CC(=NO)C
Rotational constants A, B, C (GHz): 3.95, 0.62504, 0.55401
Dipole moment mu (Debye): 0.8762
Isotropic polarizability alpha (Bohr^3): 93.56
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 2019.8781
Zero-point vibrational energy (Hartree): 0.167165
Internal energy at 0 K (Hartree): -403.096577
Internal energy at 298.15 K (Hartree): -403.085392
Enthalpy at 298.15 K (Hartree): -403.084448
Free energy at 298.15 K (Hartree): -403.135011
Heat capacity at 298.15 K (cal/mol K): 38.934
Atomization energy at 0 K (kcal/mol): -1893.6527345701
Atomization energy at 298.15 K (kcal/mol): -1904.4094938481
Atomization enthalpy at 298.15 K (kcal/mol): -1915.671397871
Atomization free energy at 298.15 K (kcal/mol): -1761.5219294941