Molecule SMILES: c1cnoc1C2CCC2
Rotational constants A, B, C (GHz): 4.83867, 1.00951, 0.96232
Dipole moment mu (Debye): 2.9875
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1268.1717
Zero-point vibrational energy (Hartree): 0.149652
Internal energy at 0 K (Hartree): -401.938693
Internal energy at 298.15 K (Hartree): -401.931116
Enthalpy at 298.15 K (Hartree): -401.930172
Free energy at 298.15 K (Hartree): -401.971721
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1794.9217235281
Atomization energy at 298.15 K (kcal/mol): -1806.1654297901
Atomization enthalpy at 298.15 K (kcal/mol): -1816.241341803
Atomization free energy at 298.15 K (kcal/mol): -1672.7695665701