Molecule SMILES: c1c(c(co1)N)C2CC2
Rotational constants A, B, C (GHz): 2.87832, 1.34933, 0.97401
Dipole moment mu (Debye): 1.8229
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1204.6688
Zero-point vibrational energy (Hartree): 0.149168
Internal energy at 0 K (Hartree): -401.954999
Internal energy at 298.15 K (Hartree): -401.946741
Enthalpy at 298.15 K (Hartree): -401.945797
Free energy at 298.15 K (Hartree): -401.988283
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1805.153885282
Atomization energy at 298.15 K (kcal/mol): -1815.970257915
Atomization enthalpy at 298.15 K (kcal/mol): -1826.046169928
Atomization free energy at 298.15 K (kcal/mol): -1683.162370628