Molecule SMILES: CCCc1c(nn[nH]1)C
Rotational constants A, B, C (GHz): 3.03503, 0.99076, 0.79653
Dipole moment mu (Debye): 4.7342
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1484.4626
Zero-point vibrational energy (Hartree): 0.171122
Internal energy at 0 K (Hartree): -399.349776
Internal energy at 298.15 K (Hartree): -399.340062
Enthalpy at 298.15 K (Hartree): -399.339118
Free energy at 298.15 K (Hartree): -399.38625
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1891.6622760221
Atomization energy at 298.15 K (kcal/mol): -1903.3414735301
Atomization enthalpy at 298.15 K (kcal/mol): -1914.603377553
Atomization free energy at 298.15 K (kcal/mol): -1757.9413631401