Molecule SMILES: CC1=CC(C)(C)OC1=N
Rotational constants A, B, C (GHz): 2.68409, 1.32604, 1.10606
Dipole moment mu (Debye): 3.1345
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1213.3256
Zero-point vibrational energy (Hartree): 0.169543
Internal energy at 0 K (Hartree): -403.199174
Internal energy at 298.15 K (Hartree): -403.189752
Enthalpy at 298.15 K (Hartree): -403.188808
Free energy at 298.15 K (Hartree): -403.232905
Heat capacity at 298.15 K (cal/mol K): 35.619
Atomization energy at 0 K (kcal/mol): -1958.0332754431
Atomization energy at 298.15 K (kcal/mol): -1969.8963330881
Atomization enthalpy at 298.15 K (kcal/mol): -1981.158237111
Atomization free energy at 298.15 K (kcal/mol): -1822.9512955401