Molecule SMILES: CC(C)(OC=N)C=O
Rotational constants A, B, C (GHz): 4.05119, 1.2008, 1.16256
Dipole moment mu (Debye): 3.1811
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1089.755
Zero-point vibrational energy (Hartree): 0.138073
Internal energy at 0 K (Hartree): -401.007676
Internal energy at 298.15 K (Hartree): -400.998156
Enthalpy at 298.15 K (Hartree): -400.997212
Free energy at 298.15 K (Hartree): -401.043259
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1605.3813750601
Atomization energy at 298.15 K (kcal/mol): -1614.516023573
Atomization enthalpy at 298.15 K (kcal/mol): -1623.99956709
Atomization free energy at 298.15 K (kcal/mol): -1493.70359833