Molecule SMILES: CC(C)CC(=NO)C
Rotational constants A, B, C (GHz): 3.89225, 1.03771, 0.96495
Dipole moment mu (Debye): 0.677
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1314.0318
Zero-point vibrational energy (Hartree): 0.185482
Internal energy at 0 K (Hartree): -366.240676
Internal energy at 298.15 K (Hartree): -366.230361
Enthalpy at 298.15 K (Hartree): -366.229416
Free energy at 298.15 K (Hartree): -366.276382
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -1887.5815849951
Atomization energy at 298.15 K (kcal/mol): -1899.7722023381
Atomization enthalpy at 298.15 K (kcal/mol): -1911.627102366
Atomization free energy at 298.15 K (kcal/mol): -1749.4950920001