Molecule SMILES: CCC(C=O)C(C)=NO
Rotational constants A, B, C (GHz): 2.12489, 1.10429, 0.82286
Dipole moment mu (Debye): 2.183
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1454.1265
Zero-point vibrational energy (Hartree): 0.166678
Internal energy at 0 K (Hartree): -440.262447
Internal energy at 298.15 K (Hartree): -440.251522
Enthalpy at 298.15 K (Hartree): -440.250578
Free energy at 298.15 K (Hartree): -440.299375
Heat capacity at 298.15 K (cal/mol K): 38.022
Atomization energy at 0 K (kcal/mol): -1861.0617996371
Atomization energy at 298.15 K (kcal/mol): -1871.9810837461
Atomization enthalpy at 298.15 K (kcal/mol): -1883.2429877691
Atomization free energy at 298.15 K (kcal/mol): -1727.729942335