Molecule SMILES: CCCc1conn1
Rotational constants A, B, C (GHz): 6.74975, 1.04119, 0.9604
Dipole moment mu (Debye): 3.6628
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1209.3795
Zero-point vibrational energy (Hartree): 0.130193
Internal energy at 0 K (Hartree): -379.909579
Internal energy at 298.15 K (Hartree): -379.901828
Enthalpy at 298.15 K (Hartree): -379.900884
Free energy at 298.15 K (Hartree): -379.942593
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1531.8963061061
Atomization energy at 298.15 K (kcal/mol): -1541.2524652961
Atomization enthalpy at 298.15 K (kcal/mol): -1550.143012808
Atomization free energy at 298.15 K (kcal/mol): -1425.239856394