Molecule SMILES: OCC1(O)C2C3NC3C12
Rotational constants A, B, C (GHz): 3.227, 1.36551, 1.12234
Dipole moment mu (Debye): 2.0989
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1096.3347
Zero-point vibrational energy (Hartree): 0.146982
Internal energy at 0 K (Hartree): -438.971098
Internal energy at 298.15 K (Hartree): -438.962972
Enthalpy at 298.15 K (Hartree): -438.962028
Free energy at 298.15 K (Hartree): -439.003907
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1678.5802999101
Atomization energy at 298.15 K (kcal/mol): -1689.478876222
Atomization enthalpy at 298.15 K (kcal/mol): -1699.554788235
Atomization free energy at 298.15 K (kcal/mol): -1556.0346948091