Molecule SMILES: OCC1(CC1O)C1CN1
Rotational constants A, B, C (GHz): 2.78209, 1.20249, 0.98272
Dipole moment mu (Debye): 1.9408
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1248.6184
Zero-point vibrational energy (Hartree): 0.170792
Internal energy at 0 K (Hartree): -440.226844
Internal energy at 298.15 K (Hartree): -440.217696
Enthalpy at 298.15 K (Hartree): -440.216752
Free energy at 298.15 K (Hartree): -440.260878
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1838.7205967101
Atomization energy at 298.15 K (kcal/mol): -1850.7549643121
Atomization enthalpy at 298.15 K (kcal/mol): -1862.016868335
Atomization free energy at 298.15 K (kcal/mol): -1703.572728362