Molecule SMILES: CCCC(=NO)C1CO1
Rotational constants A, B, C (GHz): 2.05891, 1.07575, 0.75052
Dipole moment mu (Debye): 1.2217
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1546.2754
Zero-point vibrational energy (Hartree): 0.168344
Internal energy at 0 K (Hartree): -440.22441
Internal energy at 298.15 K (Hartree): -440.214318
Enthalpy at 298.15 K (Hartree): -440.213374
Free energy at 298.15 K (Hartree): -440.26026
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1837.193239804
Atomization energy at 298.15 K (kcal/mol): -1848.63523891
Atomization enthalpy at 298.15 K (kcal/mol): -1859.897142933
Atomization free energy at 298.15 K (kcal/mol): -1703.1849278001