Molecule SMILES: CC(=NO)COC1CC1
Rotational constants A, B, C (GHz): 2.91431, 0.94202, 0.87462
Dipole moment mu (Debye): 0.6645
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1425.3814
Zero-point vibrational energy (Hartree): 0.168012
Internal energy at 0 K (Hartree): -440.218724
Internal energy at 298.15 K (Hartree): -440.208634
Enthalpy at 298.15 K (Hartree): -440.20769
Free energy at 298.15 K (Hartree): -440.254931
Heat capacity at 298.15 K (cal/mol K): 36.258
Atomization energy at 0 K (kcal/mol): -1833.6252236301
Atomization energy at 298.15 K (kcal/mol): -1845.0684777541
Atomization enthalpy at 298.15 K (kcal/mol): -1856.330381777
Atomization free energy at 298.15 K (kcal/mol): -1699.8409323391