Molecule SMILES: CC(C)c1c[nH]nn1
Rotational constants A, B, C (GHz): 4.4257, 1.50502, 1.22433
Dipole moment mu (Debye): 3.9555
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1001.8445
Zero-point vibrational energy (Hartree): 0.143338
Internal energy at 0 K (Hartree): -360.054168
Internal energy at 298.15 K (Hartree): -360.046382
Enthalpy at 298.15 K (Hartree): -360.045438
Free energy at 298.15 K (Hartree): -360.086802
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1610.3562664121
Atomization energy at 298.15 K (kcal/mol): -1620.5790155311
Atomization enthalpy at 298.15 K (kcal/mol): -1630.062559048
Atomization free energy at 298.15 K (kcal/mol): -1496.723799147