Molecule SMILES: CCc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.26294, 1.96676, 1.71582
Dipole moment mu (Debye): 1.9966
Isotropic polarizability alpha (Bohr^3): 54.61
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 727.3957
Zero-point vibrational energy (Hartree): 0.103844
Internal energy at 0 K (Hartree): -336.811524
Internal energy at 298.15 K (Hartree): -336.805191
Enthalpy at 298.15 K (Hartree): -336.804247
Free energy at 298.15 K (Hartree): -336.842703
Heat capacity at 298.15 K (cal/mol K): 21.873
Atomization energy at 0 K (kcal/mol): -1213.681472134
Atomization energy at 298.15 K (kcal/mol): -1221.260525836
Atomization enthalpy at 298.15 K (kcal/mol): -1228.372712842
Atomization free energy at 298.15 K (kcal/mol): -1128.011433418