Molecule SMILES: OCC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.69222, 1.69865, 1.5653
Dipole moment mu (Debye): 2.7512
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 852.5988
Zero-point vibrational energy (Hartree): 0.143777
Internal energy at 0 K (Hartree): -363.771065
Internal energy at 298.15 K (Hartree): -363.764342
Enthalpy at 298.15 K (Hartree): -363.763397
Free energy at 298.15 K (Hartree): -363.802106
Heat capacity at 298.15 K (cal/mol K): 26.414
Atomization energy at 0 K (kcal/mol): -1593.5816958241
Atomization energy at 298.15 K (kcal/mol): -1604.4721145191
Atomization enthalpy at 298.15 K (kcal/mol): -1613.955030527
Atomization free energy at 298.15 K (kcal/mol): -1479.3097968881