Molecule SMILES: O=C1OCC11CN1
Rotational constants A, B, C (GHz): 4.5324, 2.76917, 1.98829
Dipole moment mu (Debye): 2.9514
Isotropic polarizability alpha (Bohr^3): 51.04
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 631.1622
Zero-point vibrational energy (Hartree): 0.091204
Internal energy at 0 K (Hartree): -360.503577
Internal energy at 298.15 K (Hartree): -360.497732
Enthalpy at 298.15 K (Hartree): -360.496788
Free energy at 298.15 K (Hartree): -360.533302
Heat capacity at 298.15 K (cal/mol K): 21.158
Atomization energy at 0 K (kcal/mol): -1193.5880064451
Atomization energy at 298.15 K (kcal/mol): -1200.585359304
Atomization enthalpy at 298.15 K (kcal/mol): -1207.104550305
Atomization free energy at 298.15 K (kcal/mol): -1114.103323942