Molecule SMILES: OCC1(O)C2C3C1CN23
Rotational constants A, B, C (GHz): 3.50316, 1.37838, 1.29376
Dipole moment mu (Debye): 3.7294
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1026.8051
Zero-point vibrational energy (Hartree): 0.148029
Internal energy at 0 K (Hartree): -439.005957
Internal energy at 298.15 K (Hartree): -438.998211
Enthalpy at 298.15 K (Hartree): -438.997267
Free energy at 298.15 K (Hartree): -439.037892
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1700.4546361411
Atomization energy at 298.15 K (kcal/mol): -1711.5916658731
Atomization enthalpy at 298.15 K (kcal/mol): -1721.667577886
Atomization free energy at 298.15 K (kcal/mol): -1577.360588174