Molecule SMILES: CC(O)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.52326, 1.19, 0.99435
Dipole moment mu (Debye): 1.4017
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1138.3596
Zero-point vibrational energy (Hartree): 0.116447
Internal energy at 0 K (Hartree): -436.967801
Internal energy at 298.15 K (Hartree): -436.958972
Enthalpy at 298.15 K (Hartree): -436.958027
Free energy at 298.15 K (Hartree): -437.001974
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1444.0262208361
Atomization energy at 298.15 K (kcal/mol): -1451.816745071
Atomization enthalpy at 298.15 K (kcal/mol): -1460.113669069
Atomization free energy at 298.15 K (kcal/mol): -1344.5785945161