Molecule SMILES: CC(C)n1nnnn1
Rotational constants A, B, C (GHz): 4.60296, 1.4864, 1.48048
Dipole moment mu (Debye): 5.1471
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.3136
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 909.4087
Zero-point vibrational energy (Hartree): 0.11887
Internal energy at 0 K (Hartree): -392.121692
Internal energy at 298.15 K (Hartree): -392.114167
Enthalpy at 298.15 K (Hartree): -392.113222
Free energy at 298.15 K (Hartree): -392.154362
Heat capacity at 298.15 K (cal/mol K): 26.341
Atomization energy at 0 K (kcal/mol): -1355.51984144
Atomization energy at 298.15 K (kcal/mol): -1364.128009902
Atomization enthalpy at 298.15 K (kcal/mol): -1372.4249339
Atomization free energy at 298.15 K (kcal/mol): -1254.664712433