Molecule SMILES: CC(C)Cc1[nH]ccn1
Rotational constants A, B, C (GHz): 4.00248, 0.89782, 0.86933
Dipole moment mu (Debye): 3.1943
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1452.7035
Zero-point vibrational energy (Hartree): 0.183555
Internal energy at 0 K (Hartree): -383.325626
Internal energy at 298.15 K (Hartree): -383.31627
Enthalpy at 298.15 K (Hartree): -383.315326
Free energy at 298.15 K (Hartree): -383.36119
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -2025.112105016
Atomization energy at 298.15 K (kcal/mol): -2037.905130999
Atomization enthalpy at 298.15 K (kcal/mol): -2049.760031027
Atomization free energy at 298.15 K (kcal/mol): -1884.4427849771