Molecule SMILES: C1COCC2(CN2)CO1
Rotational constants A, B, C (GHz): 2.62125, 1.57919, 1.21223
Dipole moment mu (Debye): 1.0878
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1082.7929
Zero-point vibrational energy (Hartree): 0.173163
Internal energy at 0 K (Hartree): -440.245446
Internal energy at 298.15 K (Hartree): -440.237491
Enthalpy at 298.15 K (Hartree): -440.236547
Free energy at 298.15 K (Hartree): -440.277803
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1850.3935191281
Atomization energy at 298.15 K (kcal/mol): -1863.176504967
Atomization enthalpy at 298.15 K (kcal/mol): -1874.43840899
Atomization free energy at 298.15 K (kcal/mol): -1714.193318187