Molecule SMILES: CC(=NO)CCCC=O
Rotational constants A, B, C (GHz): 4.96359, 0.52273, 0.50522
Dipole moment mu (Debye): 2.2496
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 2126.4277
Zero-point vibrational energy (Hartree): 0.166962
Internal energy at 0 K (Hartree): -440.261956
Internal energy at 298.15 K (Hartree): -440.251011
Enthalpy at 298.15 K (Hartree): -440.250067
Free energy at 298.15 K (Hartree): -440.300125
Heat capacity at 298.15 K (cal/mol K): 37.248
Atomization energy at 0 K (kcal/mol): -1860.7536927181
Atomization energy at 298.15 K (kcal/mol): -1871.6604266471
Atomization enthalpy at 298.15 K (kcal/mol): -1882.92233067
Atomization free energy at 298.15 K (kcal/mol): -1728.2005740851