Molecule SMILES: CC(=N)OC(C)=O
Rotational constants A, B, C (GHz): 5.12958, 1.82838, 1.62036
Dipole moment mu (Debye): 2.203
Isotropic polarizability alpha (Bohr^3): 55.55
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 802.9087
Zero-point vibrational energy (Hartree): 0.110816
Internal energy at 0 K (Hartree): -361.758902
Internal energy at 298.15 K (Hartree): -361.750809
Enthalpy at 298.15 K (Hartree): -361.749864
Free energy at 298.15 K (Hartree): -361.792213
Heat capacity at 298.15 K (cal/mol K): 26.97
Atomization energy at 0 K (kcal/mol): -1353.464121956
Atomization energy at 298.15 K (kcal/mol): -1360.827940071
Atomization enthalpy at 298.15 K (kcal/mol): -1368.532495573
Atomization free energy at 298.15 K (kcal/mol): -1262.858724955