Molecule SMILES: COC(C)C(C)=NO
Rotational constants A, B, C (GHz): 3.65169, 1.11496, 1.08903
Dipole moment mu (Debye): 1.0096
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1205.7672
Zero-point vibrational energy (Hartree): 0.161531
Internal energy at 0 K (Hartree): -402.153837
Internal energy at 298.15 K (Hartree): -402.143618
Enthalpy at 298.15 K (Hartree): -402.142674
Free energy at 298.15 K (Hartree): -402.189457
Heat capacity at 298.15 K (cal/mol K): 35.347
Atomization energy at 0 K (kcal/mol): -1696.7560980951
Atomization energy at 298.15 K (kcal/mol): -1707.229223305
Atomization enthalpy at 298.15 K (kcal/mol): -1717.898758832
Atomization free energy at 298.15 K (kcal/mol): -1571.730577426