Molecule SMILES: CC(C)c1cnn[nH]1
Rotational constants A, B, C (GHz): 4.45056, 1.4773, 1.22208
Dipole moment mu (Debye): 4.9124
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1005.2965
Zero-point vibrational energy (Hartree): 0.143443
Internal energy at 0 K (Hartree): -360.053494
Internal energy at 298.15 K (Hartree): -360.045669
Enthalpy at 298.15 K (Hartree): -360.044725
Free energy at 298.15 K (Hartree): -360.08634
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1609.9333253461
Atomization energy at 298.15 K (kcal/mol): -1620.131601614
Atomization enthalpy at 298.15 K (kcal/mol): -1629.615145131
Atomization free energy at 298.15 K (kcal/mol): -1496.4338899891