Molecule SMILES: CC(C)(C)c1cnn[nH]1
Rotational constants A, B, C (GHz): 3.1297, 1.20183, 1.07546
Dipole moment mu (Debye): 4.9358
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1211.9772
Zero-point vibrational energy (Hartree): 0.171068
Internal energy at 0 K (Hartree): -399.342569
Internal energy at 298.15 K (Hartree): -399.333441
Enthalpy at 298.15 K (Hartree): -399.332497
Free energy at 298.15 K (Hartree): -399.376459
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -1887.1398186591
Atomization energy at 298.15 K (kcal/mol): -1899.1867364411
Atomization enthalpy at 298.15 K (kcal/mol): -1910.448640464
Atomization free energy at 298.15 K (kcal/mol): -1751.7974225211