Molecule SMILES: Cc1c2c(co1)CCN2
Rotational constants A, B, C (GHz): 3.17411, 1.51359, 1.05242
Dipole moment mu (Debye): 1.7391
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1131.8208
Zero-point vibrational energy (Hartree): 0.150215
Internal energy at 0 K (Hartree): -401.976905
Internal energy at 298.15 K (Hartree): -401.969106
Enthalpy at 298.15 K (Hartree): -401.968162
Free energy at 298.15 K (Hartree): -402.009235
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1818.900097436
Atomization energy at 298.15 K (kcal/mol): -1830.0044967001
Atomization enthalpy at 298.15 K (kcal/mol): -1840.080408713
Atomization free energy at 298.15 K (kcal/mol): -1696.309939196