Molecule SMILES: CCCC#CC(=NO)C
Rotational constants A, B, C (GHz): 5.05751, 0.51012, 0.46873
Dipole moment mu (Debye): 0.8714
Isotropic polarizability alpha (Bohr^3): 93.83
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 2350.5598
Zero-point vibrational energy (Hartree): 0.16748
Internal energy at 0 K (Hartree): -403.096092
Internal energy at 298.15 K (Hartree): -403.084905
Enthalpy at 298.15 K (Hartree): -403.083961
Free energy at 298.15 K (Hartree): -403.134638
Heat capacity at 298.15 K (cal/mol K): 38.351
Atomization energy at 0 K (kcal/mol): -1893.3483927051
Atomization energy at 298.15 K (kcal/mol): -1904.1038969651
Atomization enthalpy at 298.15 K (kcal/mol): -1915.365800988
Atomization free energy at 298.15 K (kcal/mol): -1761.2878686371