Molecule SMILES: CC(O)CCOC=N
Rotational constants A, B, C (GHz): 6.84493, 0.71585, 0.67134
Dipole moment mu (Debye): 2.6341
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1656.9915
Zero-point vibrational energy (Hartree): 0.163216
Internal energy at 0 K (Hartree): -402.196441
Internal energy at 298.15 K (Hartree): -402.186539
Enthalpy at 298.15 K (Hartree): -402.185595
Free energy at 298.15 K (Hartree): -402.23286
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1723.4904915311
Atomization energy at 298.15 K (kcal/mol): -1734.162537094
Atomization enthalpy at 298.15 K (kcal/mol): -1744.832072621
Atomization free energy at 298.15 K (kcal/mol): -1598.966350553