Molecule SMILES: CC(=NO)CCCC#N
Rotational constants A, B, C (GHz): 4.71492, 0.55127, 0.53916
Dipole moment mu (Debye): 3.8331
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 2009.3588
Zero-point vibrational energy (Hartree): 0.156962
Internal energy at 0 K (Hartree): -419.19291
Internal energy at 298.15 K (Hartree): -419.182406
Enthalpy at 298.15 K (Hartree): -419.181461
Free energy at 298.15 K (Hartree): -419.229948
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1805.498387723
Atomization energy at 298.15 K (kcal/mol): -1815.7933003771
Atomization enthalpy at 298.15 K (kcal/mol): -1826.4615808861
Atomization free energy at 298.15 K (kcal/mol): -1678.8689540501