Molecule SMILES: CC(C)c1[nH]ccn1
Rotational constants A, B, C (GHz): 4.32967, 1.39381, 1.36936
Dipole moment mu (Debye): 3.3226
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1006.5624
Zero-point vibrational energy (Hartree): 0.155191
Internal energy at 0 K (Hartree): -344.036044
Internal energy at 298.15 K (Hartree): -344.02795
Enthalpy at 298.15 K (Hartree): -344.027006
Free energy at 298.15 K (Hartree): -344.069566
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1747.58746464
Atomization energy at 298.15 K (kcal/mol): -1758.50612124
Atomization enthalpy at 298.15 K (kcal/mol): -1768.582660762
Atomization free energy at 298.15 K (kcal/mol): -1628.1348514001