Molecule SMILES: c1c2c(c(o1)N)CC=C2
Rotational constants A, B, C (GHz): 3.40147, 1.56609, 1.08087
Dipole moment mu (Debye): 1.6989
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.1778
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1060.1403
Zero-point vibrational energy (Hartree): 0.126887
Internal energy at 0 K (Hartree): -400.78066
Internal energy at 298.15 K (Hartree): -400.773431
Enthalpy at 298.15 K (Hartree): -400.772487
Free energy at 298.15 K (Hartree): -400.812068
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1696.097213645
Atomization energy at 298.15 K (kcal/mol): -1705.7821875511
Atomization enthalpy at 298.15 K (kcal/mol): -1714.672107554
Atomization free energy at 298.15 K (kcal/mol): -1586.299453879