Molecule SMILES: CCC(C)C(C)=NO
Rotational constants A, B, C (GHz): 3.60494, 1.14669, 0.966
Dipole moment mu (Debye): 0.616
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1282.6275
Zero-point vibrational energy (Hartree): 0.185737
Internal energy at 0 K (Hartree): -366.238059
Internal energy at 298.15 K (Hartree): -366.227792
Enthalpy at 298.15 K (Hartree): -366.226848
Free energy at 298.15 K (Hartree): -366.273282
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -1885.9393939421
Atomization energy at 298.15 K (kcal/mol): -1898.1601317171
Atomization enthalpy at 298.15 K (kcal/mol): -1910.015659254
Atomization free energy at 298.15 K (kcal/mol): -1747.5498141001