Molecule SMILES: c1c2c([nH]n1)CCC2
Rotational constants A, B, C (GHz): 4.71015, 1.97788, 1.43769
Dipole moment mu (Debye): 2.647
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 845.3569
Zero-point vibrational energy (Hartree): 0.135469
Internal energy at 0 K (Hartree): -342.814666
Internal energy at 298.15 K (Hartree): -342.808471
Enthalpy at 298.15 K (Hartree): -342.807527
Free energy at 298.15 K (Hartree): -342.844921
Heat capacity at 298.15 K (cal/mol K): 24.25
Atomization energy at 0 K (kcal/mol): -1609.013397152
Atomization energy at 298.15 K (kcal/mol): -1619.3465878551
Atomization enthalpy at 298.15 K (kcal/mol): -1628.237135367
Atomization free energy at 298.15 K (kcal/mol): -1500.8816737811