Molecule SMILES: OCC1C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.47916, 1.31259, 1.20552
Dipole moment mu (Debye): 1.6547
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1076.8122
Zero-point vibrational energy (Hartree): 0.147683
Internal energy at 0 K (Hartree): -401.808952
Internal energy at 298.15 K (Hartree): -401.801358
Enthalpy at 298.15 K (Hartree): -401.800414
Free energy at 298.15 K (Hartree): -401.841038
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1713.508078359
Atomization energy at 298.15 K (kcal/mol): -1724.7411169681
Atomization enthalpy at 298.15 K (kcal/mol): -1734.817028981
Atomization free energy at 298.15 K (kcal/mol): -1590.7648079231