Molecule SMILES: CC(C)Cc1nnon1
Rotational constants A, B, C (GHz): 4.12647, 0.90481, 0.867
Dipole moment mu (Debye): 2.9548
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.3112
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1392.4382
Zero-point vibrational energy (Hartree): 0.146046
Internal energy at 0 K (Hartree): -435.227862
Internal energy at 298.15 K (Hartree): -435.218913
Enthalpy at 298.15 K (Hartree): -435.217969
Free energy at 298.15 K (Hartree): -435.262798
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1678.8269109471
Atomization energy at 298.15 K (kcal/mol): -1689.208419843
Atomization enthalpy at 298.15 K (kcal/mol): -1699.284331856
Atomization free energy at 298.15 K (kcal/mol): -1557.255827323