Molecule SMILES: CCCc1cnn[nH]1
Rotational constants A, B, C (GHz): 6.78113, 1.03438, 0.95895
Dipole moment mu (Debye): 4.9685
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1225.127
Zero-point vibrational energy (Hartree): 0.143766
Internal energy at 0 K (Hartree): -360.053525
Internal energy at 298.15 K (Hartree): -360.045652
Enthalpy at 298.15 K (Hartree): -360.044707
Free energy at 298.15 K (Hartree): -360.086937
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1609.952778125
Atomization energy at 298.15 K (kcal/mol): -1620.1209339611
Atomization enthalpy at 298.15 K (kcal/mol): -1629.603849969
Atomization free energy at 298.15 K (kcal/mol): -1496.808512862