Molecule SMILES: OCC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.9539, 1.40476, 1.28588
Dipole moment mu (Debye): 3.0242
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1013.5703
Zero-point vibrational energy (Hartree): 0.149131
Internal energy at 0 K (Hartree): -401.881001
Internal energy at 298.15 K (Hartree): -401.873799
Enthalpy at 298.15 K (Hartree): -401.872854
Free energy at 298.15 K (Hartree): -401.91266
Heat capacity at 298.15 K (cal/mol K): 28.811
Atomization energy at 0 K (kcal/mol): -1758.7194743001
Atomization energy at 298.15 K (kcal/mol): -1770.1984964371
Atomization enthalpy at 298.15 K (kcal/mol): -1780.273780941
Atomization free energy at 298.15 K (kcal/mol): -1635.708257521