Molecule SMILES: c1c2c(cnn1)CCC2
Rotational constants A, B, C (GHz): 3.74416, 1.49725, 1.09878
Dipole moment mu (Debye): 4.9035
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1066.9527
Zero-point vibrational energy (Hartree): 0.140014
Internal energy at 0 K (Hartree): -380.911307
Internal energy at 298.15 K (Hartree): -380.904611
Enthalpy at 298.15 K (Hartree): -380.903667
Free energy at 298.15 K (Hartree): -380.942421
Heat capacity at 298.15 K (cal/mol K): 26.512
Atomization energy at 0 K (kcal/mol): -1765.808443473
Atomization energy at 298.15 K (kcal/mol): -1776.71643242
Atomization enthalpy at 298.15 K (kcal/mol): -1786.199348428
Atomization free energy at 298.15 K (kcal/mol): -1649.0886319281