Molecule SMILES: COC(C)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.77391, 0.95109, 0.9026
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1371.7706
Zero-point vibrational energy (Hartree): 0.159701
Internal energy at 0 K (Hartree): -419.216492
Internal energy at 298.15 K (Hartree): -419.207266
Enthalpy at 298.15 K (Hartree): -419.206321
Free energy at 298.15 K (Hartree): -419.251947
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1820.2963049611
Atomization energy at 298.15 K (kcal/mol): -1831.3931741171
Atomization enthalpy at 298.15 K (kcal/mol): -1842.061454626
Atomization free energy at 298.15 K (kcal/mol): -1692.6735245411