Molecule SMILES: CCc1[nH]c(nn1)CC
Rotational constants A, B, C (GHz): 3.67818, 0.92296, 0.80977
Dipole moment mu (Debye): 5.3965
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1510.5087
Zero-point vibrational energy (Hartree): 0.17158
Internal energy at 0 K (Hartree): -399.370702
Internal energy at 298.15 K (Hartree): -399.36116
Enthalpy at 298.15 K (Hartree): -399.360216
Free energy at 298.15 K (Hartree): -399.40621
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -1904.793529356
Atomization energy at 298.15 K (kcal/mol): -1916.580658412
Atomization enthalpy at 298.15 K (kcal/mol): -1927.842562435
Atomization free energy at 298.15 K (kcal/mol): -1770.46644278