Molecule SMILES: c1[nH]c2c(n1)CCC2
Rotational constants A, B, C (GHz): 4.6296, 2.03672, 1.45827
Dipole moment mu (Debye): 3.4956
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 837.5649
Zero-point vibrational energy (Hartree): 0.135161
Internal energy at 0 K (Hartree): -342.83172
Internal energy at 298.15 K (Hartree): -342.82547
Enthalpy at 298.15 K (Hartree): -342.824526
Free energy at 298.15 K (Hartree): -342.86205
Heat capacity at 298.15 K (cal/mol K): 24.421
Atomization energy at 0 K (kcal/mol): -1619.7149356381
Atomization energy at 298.15 K (kcal/mol): -1630.0136133461
Atomization enthalpy at 298.15 K (kcal/mol): -1638.904160858
Atomization free energy at 298.15 K (kcal/mol): -1511.6302754421