Molecule SMILES: CCN1C2C1C1OCC21
Rotational constants A, B, C (GHz): 3.59213, 1.17882, 1.10412
Dipole moment mu (Debye): 2.5879
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1202.9115
Zero-point vibrational energy (Hartree): 0.171038
Internal energy at 0 K (Hartree): -403.0616
Internal energy at 298.15 K (Hartree): -403.053637
Enthalpy at 298.15 K (Hartree): -403.052693
Free energy at 298.15 K (Hartree): -403.094136
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1871.704352277
Atomization energy at 298.15 K (kcal/mol): -1884.482945553
Atomization enthalpy at 298.15 K (kcal/mol): -1895.744849576
Atomization free energy at 298.15 K (kcal/mol): -1735.872499119