Molecule SMILES: O=C1COC2CC2CN1
Rotational constants A, B, C (GHz): 3.30801, 1.40003, 1.0845
Dipole moment mu (Debye): 3.5665
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1103.2318
Zero-point vibrational energy (Hartree): 0.149956
Internal energy at 0 K (Hartree): -439.098022
Internal energy at 298.15 K (Hartree): -439.090367
Enthalpy at 298.15 K (Hartree): -439.089423
Free energy at 298.15 K (Hartree): -439.130198
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1758.2262522261
Atomization energy at 298.15 K (kcal/mol): -1769.420385277
Atomization enthalpy at 298.15 K (kcal/mol): -1779.49629729
Atomization free energy at 298.15 K (kcal/mol): -1635.283433928