Molecule SMILES: OCC1=CCCN2CC12
Rotational constants A, B, C (GHz): 2.94848, 1.27233, 0.95787
Dipole moment mu (Debye): 1.864
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1249.1806
Zero-point vibrational energy (Hartree): 0.172055
Internal energy at 0 K (Hartree): -403.121478
Internal energy at 298.15 K (Hartree): -403.112908
Enthalpy at 298.15 K (Hartree): -403.111964
Free energy at 298.15 K (Hartree): -403.154885
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1909.2783361791
Atomization energy at 298.15 K (kcal/mol): -1921.6760314921
Atomization enthalpy at 298.15 K (kcal/mol): -1932.937935515
Atomization free energy at 298.15 K (kcal/mol): -1773.99304336