Molecule SMILES: c1c2c([nH]n1)CCC=C2
Rotational constants A, B, C (GHz): 3.6347, 1.54646, 1.11443
Dipole moment mu (Debye): 2.6323
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1051.6565
Zero-point vibrational energy (Hartree): 0.140866
Internal energy at 0 K (Hartree): -380.914198
Internal energy at 298.15 K (Hartree): -380.907431
Enthalpy at 298.15 K (Hartree): -380.906487
Free energy at 298.15 K (Hartree): -380.945225
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1767.622571992
Atomization energy at 298.15 K (kcal/mol): -1778.4860078
Atomization enthalpy at 298.15 K (kcal/mol): -1787.968923808
Atomization free energy at 298.15 K (kcal/mol): -1650.8481671641