Molecule SMILES: c1coc2c1CCCN2
Rotational constants A, B, C (GHz): 3.40666, 1.55832, 1.11317
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1072.4732
Zero-point vibrational energy (Hartree): 0.151741
Internal energy at 0 K (Hartree): -401.987969
Internal energy at 298.15 K (Hartree): -401.980923
Enthalpy at 298.15 K (Hartree): -401.979979
Free energy at 298.15 K (Hartree): -402.019285
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1825.8428570121
Atomization energy at 298.15 K (kcal/mol): -1837.4197705531
Atomization enthalpy at 298.15 K (kcal/mol): -1847.495682566
Atomization free energy at 298.15 K (kcal/mol): -1702.6164046461