Molecule SMILES: CCc1c(n(nn1)C)C
Rotational constants A, B, C (GHz): 2.99192, 1.21586, 0.93534
Dipole moment mu (Debye): 4.5373
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1319.5406
Zero-point vibrational energy (Hartree): 0.170575
Internal energy at 0 K (Hartree): -399.350636
Internal energy at 298.15 K (Hartree): -399.340783
Enthalpy at 298.15 K (Hartree): -399.339839
Free energy at 298.15 K (Hartree): -399.386313
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -1892.201933762
Atomization energy at 298.15 K (kcal/mol): -1903.793907519
Atomization enthalpy at 298.15 K (kcal/mol): -1915.055811542
Atomization free energy at 298.15 K (kcal/mol): -1757.980896207