Molecule SMILES: Cc1cnn(c1)C(C)C
Rotational constants A, B, C (GHz): 3.43724, 0.99896, 0.93714
Dipole moment mu (Debye): 2.2376
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1400.5339
Zero-point vibrational energy (Hartree): 0.182557
Internal energy at 0 K (Hartree): -383.308753
Internal energy at 298.15 K (Hartree): -383.298958
Enthalpy at 298.15 K (Hartree): -383.298014
Free energy at 298.15 K (Hartree): -383.345224
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -2014.5241456591
Atomization energy at 298.15 K (kcal/mol): -2027.0416951911
Atomization enthalpy at 298.15 K (kcal/mol): -2038.896595219
Atomization free energy at 298.15 K (kcal/mol): -1874.423976283