Molecule SMILES: CN1C2C1C1OCC21
Rotational constants A, B, C (GHz): 4.59307, 1.73961, 1.73046
Dipole moment mu (Debye): 2.6747
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 838.075
Zero-point vibrational energy (Hartree): 0.142752
Internal energy at 0 K (Hartree): -363.77012
Internal energy at 298.15 K (Hartree): -363.763525
Enthalpy at 298.15 K (Hartree): -363.762581
Free energy at 298.15 K (Hartree): -363.800521
Heat capacity at 298.15 K (cal/mol K): 26.278
Atomization energy at 0 K (kcal/mol): -1592.988699819
Atomization energy at 298.15 K (kcal/mol): -1603.9594396661
Atomization enthalpy at 298.15 K (kcal/mol): -1613.442983183
Atomization free energy at 298.15 K (kcal/mol): -1478.315195123