Molecule SMILES: OCCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.06697, 0.87715, 0.81026
Dipole moment mu (Debye): 2.5323
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1451.8718
Zero-point vibrational energy (Hartree): 0.170951
Internal energy at 0 K (Hartree): -403.036484
Internal energy at 298.15 K (Hartree): -403.027885
Enthalpy at 298.15 K (Hartree): -403.026941
Free energy at 298.15 K (Hartree): -403.070381
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1855.943836233
Atomization energy at 298.15 K (kcal/mol): -1868.3233337851
Atomization enthalpy at 298.15 K (kcal/mol): -1879.585237808
Atomization free energy at 298.15 K (kcal/mol): -1720.9660228241