Molecule SMILES: CCC(CC1CO1)=NO
Rotational constants A, B, C (GHz): 2.86603, 0.88266, 0.74602
Dipole moment mu (Debye): 1.8762
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1550.1754
Zero-point vibrational energy (Hartree): 0.168686
Internal energy at 0 K (Hartree): -440.224378
Internal energy at 298.15 K (Hartree): -440.214343
Enthalpy at 298.15 K (Hartree): -440.213399
Free energy at 298.15 K (Hartree): -440.260453
Heat capacity at 298.15 K (cal/mol K): 35.901
Atomization energy at 0 K (kcal/mol): -1837.1731595161
Atomization energy at 298.15 K (kcal/mol): -1848.6509266351
Atomization enthalpy at 298.15 K (kcal/mol): -1859.912830658
Atomization free energy at 298.15 K (kcal/mol): -1703.3060370371