Molecule SMILES: CC(C)Cn1nnnn1
Rotational constants A, B, C (GHz): 4.19863, 0.96861, 0.90416
Dipole moment mu (Debye): 5.1354
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.3153
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1334.5341
Zero-point vibrational energy (Hartree): 0.147353
Internal energy at 0 K (Hartree): -431.40824
Internal energy at 298.15 K (Hartree): -431.399418
Enthalpy at 298.15 K (Hartree): -431.398474
Free energy at 298.15 K (Hartree): -431.443057
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1631.14061951
Atomization energy at 298.15 K (kcal/mol): -1641.6011945401
Atomization enthalpy at 298.15 K (kcal/mol): -1651.6771065531
Atomization free energy at 298.15 K (kcal/mol): -1509.1346721491