Molecule SMILES: c1[nH]c2c(n1)CCC=C2
Rotational constants A, B, C (GHz): 3.59147, 1.58817, 1.13094
Dipole moment mu (Debye): 3.0745
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1041.4124
Zero-point vibrational energy (Hartree): 0.140469
Internal energy at 0 K (Hartree): -380.932203
Internal energy at 298.15 K (Hartree): -380.925398
Enthalpy at 298.15 K (Hartree): -380.924454
Free energy at 298.15 K (Hartree): -380.963223
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1778.920871537
Atomization energy at 298.15 K (kcal/mol): -1789.760462003
Atomization enthalpy at 298.15 K (kcal/mol): -1799.243378011
Atomization free energy at 298.15 K (kcal/mol): -1662.1420741461