Molecule SMILES: CC(O)C(C)OC=N
Rotational constants A, B, C (GHz): 2.94362, 1.32391, 1.11528
Dipole moment mu (Debye): 3.3825
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1150.255
Zero-point vibrational energy (Hartree): 0.163033
Internal energy at 0 K (Hartree): -402.203177
Internal energy at 298.15 K (Hartree): -402.193529
Enthalpy at 298.15 K (Hartree): -402.192585
Free energy at 298.15 K (Hartree): -402.237904
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1727.717392155
Atomization energy at 298.15 K (kcal/mol): -1738.548825004
Atomization enthalpy at 298.15 K (kcal/mol): -1749.218360531
Atomization free energy at 298.15 K (kcal/mol): -1602.131505949