Molecule SMILES: OCC1C2C3N2CC13O
Rotational constants A, B, C (GHz): 2.78478, 1.57419, 1.291
Dipole moment mu (Debye): 3.0668
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1017.3287
Zero-point vibrational energy (Hartree): 0.147632
Internal energy at 0 K (Hartree): -439.003233
Internal energy at 298.15 K (Hartree): -438.995215
Enthalpy at 298.15 K (Hartree): -438.994271
Free energy at 298.15 K (Hartree): -439.035759
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1698.7453016251
Atomization energy at 298.15 K (kcal/mol): -1709.711648909
Atomization enthalpy at 298.15 K (kcal/mol): -1719.787560922
Atomization free energy at 298.15 K (kcal/mol): -1576.0221114771