Molecule SMILES: CCc1c(nn[nH]1)C
Rotational constants A, B, C (GHz): 3.10329, 1.80993, 1.25003
Dipole moment mu (Debye): 4.6457
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 994.0792
Zero-point vibrational energy (Hartree): 0.142841
Internal energy at 0 K (Hartree): -360.060772
Internal energy at 298.15 K (Hartree): -360.052448
Enthalpy at 298.15 K (Hartree): -360.051504
Free energy at 298.15 K (Hartree): -360.094791
Heat capacity at 298.15 K (cal/mol K): 29.14
Atomization energy at 0 K (kcal/mol): -1614.500335848
Atomization energy at 298.15 K (kcal/mol): -1624.3854851251
Atomization enthalpy at 298.15 K (kcal/mol): -1633.869028642
Atomization free energy at 298.15 K (kcal/mol): -1501.736968548