Molecule SMILES: c1c(c(no1)O)N2CC2
Rotational constants A, B, C (GHz): 3.27929, 1.42498, 1.07674
Dipole moment mu (Debye): 2.0575
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1072.0991
Zero-point vibrational energy (Hartree): 0.113339
Internal energy at 0 K (Hartree): -453.896309
Internal energy at 298.15 K (Hartree): -453.888867
Enthalpy at 298.15 K (Hartree): -453.887923
Free energy at 298.15 K (Hartree): -453.92869
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1483.387977879
Atomization energy at 298.15 K (kcal/mol): -1492.049484606
Atomization enthalpy at 298.15 K (kcal/mol): -1500.346408604
Atomization free energy at 298.15 K (kcal/mol): -1380.322134665