Molecule SMILES: OCCCC12CCC1N2
Rotational constants A, B, C (GHz): 4.78435, 0.67649, 0.65266
Dipole moment mu (Debye): 1.6479
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1779.9074
Zero-point vibrational energy (Hartree): 0.194249
Internal energy at 0 K (Hartree): -404.304876
Internal energy at 298.15 K (Hartree): -404.29527
Enthalpy at 298.15 K (Hartree): -404.294326
Free energy at 298.15 K (Hartree): -404.340322
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -2024.019611847
Atomization energy at 298.15 K (kcal/mol): -2037.5443133241
Atomization enthalpy at 298.15 K (kcal/mol): -2049.992209357
Atomization free energy at 298.15 K (kcal/mol): -1876.6428481071