Molecule SMILES: CCCc1nc[nH]n1
Rotational constants A, B, C (GHz): 6.74168, 1.07393, 0.98655
Dipole moment mu (Debye): 2.3162
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1201.74
Zero-point vibrational energy (Hartree): 0.144436
Internal energy at 0 K (Hartree): -360.0815
Internal energy at 298.15 K (Hartree): -360.073731
Enthalpy at 298.15 K (Hartree): -360.072787
Free energy at 298.15 K (Hartree): -360.114498
Heat capacity at 298.15 K (cal/mol K): 27.767
Atomization energy at 0 K (kcal/mol): -1627.5073424
Atomization energy at 298.15 K (kcal/mol): -1637.740759172
Atomization enthalpy at 298.15 K (kcal/mol): -1647.224302689
Atomization free energy at 298.15 K (kcal/mol): -1514.1032884111