Molecule SMILES: CCc1c[nH]nn1
Rotational constants A, B, C (GHz): 7.05638, 1.90454, 1.65301
Dipole moment mu (Debye): 4.0273
Isotropic polarizability alpha (Bohr^3): 58.84
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 759.0825
Zero-point vibrational energy (Hartree): 0.115359
Internal energy at 0 K (Hartree): -320.764992
Internal energy at 298.15 K (Hartree): -320.758501
Enthalpy at 298.15 K (Hartree): -320.757557
Free energy at 298.15 K (Hartree): -320.79604
Heat capacity at 298.15 K (cal/mol K): 23.119
Atomization energy at 0 K (kcal/mol): -1333.08639469
Atomization energy at 298.15 K (kcal/mol): -1341.4554822231
Atomization enthalpy at 298.15 K (kcal/mol): -1349.160665234
Atomization free energy at 298.15 K (kcal/mol): -1240.9567783281