Molecule SMILES: CC(CO)OC=N
Rotational constants A, B, C (GHz): 4.7337, 1.5545, 1.3371
Dipole moment mu (Debye): 3.3866
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 921.8074
Zero-point vibrational energy (Hartree): 0.135273
Internal energy at 0 K (Hartree): -362.909074
Internal energy at 298.15 K (Hartree): -362.900811
Enthalpy at 298.15 K (Hartree): -362.899866
Free energy at 298.15 K (Hartree): -362.94209
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1447.35578359
Atomization energy at 298.15 K (kcal/mol): -1456.390030663
Atomization enthalpy at 298.15 K (kcal/mol): -1465.280578175
Atomization free energy at 298.15 K (kcal/mol): -1343.194309662