Molecule SMILES: c1cc([nH]c1)N2CC2
Rotational constants A, B, C (GHz): 5.88905, 1.51022, 1.28409
Dipole moment mu (Debye): 1.7436
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 942.5965
Zero-point vibrational energy (Hartree): 0.132812
Internal energy at 0 K (Hartree): -342.784262
Internal energy at 298.15 K (Hartree): -342.777358
Enthalpy at 298.15 K (Hartree): -342.776414
Free energy at 298.15 K (Hartree): -342.815749
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1589.934613516
Atomization energy at 298.15 K (kcal/mol): -1599.822900338
Atomization enthalpy at 298.15 K (kcal/mol): -1608.71344785
Atomization free energy at 298.15 K (kcal/mol): -1482.575981233