Molecule SMILES: CC(OC(N)=O)C1CC1
Rotational constants A, B, C (GHz): 3.01794, 0.95597, 0.84928
Dipole moment mu (Debye): 2.3926
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1440.0092
Zero-point vibrational energy (Hartree): 0.169794
Internal energy at 0 K (Hartree): -440.32566
Internal energy at 298.15 K (Hartree): -440.315742
Enthalpy at 298.15 K (Hartree): -440.314798
Free energy at 298.15 K (Hartree): -440.361333
Heat capacity at 298.15 K (cal/mol K): 36.188
Atomization energy at 0 K (kcal/mol): -1900.7285260541
Atomization energy at 298.15 K (kcal/mol): -1912.279711726
Atomization enthalpy at 298.15 K (kcal/mol): -1923.541615749
Atomization free energy at 298.15 K (kcal/mol): -1766.609144957