Molecule SMILES: CCC(=NO)CC#C
Rotational constants A, B, C (GHz): 3.08765, 1.29082, 1.04563
Dipole moment mu (Debye): 0.5502
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1156.2593
Zero-point vibrational energy (Hartree): 0.139159
Internal energy at 0 K (Hartree): -363.793251
Internal energy at 298.15 K (Hartree): -363.783926
Enthalpy at 298.15 K (Hartree): -363.782982
Free energy at 298.15 K (Hartree): -363.827622
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1607.5036104981
Atomization energy at 298.15 K (kcal/mol): -1616.7612507751
Atomization enthalpy at 298.15 K (kcal/mol): -1626.244794292
Atomization free energy at 298.15 K (kcal/mol): -1495.3213165321