Molecule SMILES: OCC1N2C3CC=C1C23
Rotational constants A, B, C (GHz): 2.84768, 1.7819, 1.53271
Dipole moment mu (Debye): 0.7412
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 929.4426
Zero-point vibrational energy (Hartree): 0.148131
Internal energy at 0 K (Hartree): -401.816543
Internal energy at 298.15 K (Hartree): -401.809091
Enthalpy at 298.15 K (Hartree): -401.808147
Free energy at 298.15 K (Hartree): -401.848211
Heat capacity at 298.15 K (cal/mol K): 29.795
Atomization energy at 0 K (kcal/mol): -1718.271499178
Atomization energy at 298.15 K (kcal/mol): -1729.5936440651
Atomization enthalpy at 298.15 K (kcal/mol): -1739.669556078
Atomization free energy at 298.15 K (kcal/mol): -1595.26592998