Molecule SMILES: c1c2c(c[nH]1)CCC2
Rotational constants A, B, C (GHz): 4.60286, 1.95353, 1.41986
Dipole moment mu (Debye): 1.495
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 869.3886
Zero-point vibrational energy (Hartree): 0.146502
Internal energy at 0 K (Hartree): -326.774105
Internal energy at 298.15 K (Hartree): -326.767717
Enthalpy at 298.15 K (Hartree): -326.766773
Free energy at 298.15 K (Hartree): -326.804326
Heat capacity at 298.15 K (cal/mol K): 25.858
Atomization energy at 0 K (kcal/mol): -1732.1651759471
Atomization energy at 298.15 K (kcal/mol): -1743.2664376661
Atomization enthalpy at 298.15 K (kcal/mol): -1752.749981183
Atomization free energy at 298.15 K (kcal/mol): -1617.6347433031