Molecule SMILES: CC(C)C1=CCOC1=N
Rotational constants A, B, C (GHz): 2.70092, 1.27954, 1.07774
Dipole moment mu (Debye): 2.8639
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1224.4727
Zero-point vibrational energy (Hartree): 0.171387
Internal energy at 0 K (Hartree): -403.186493
Internal energy at 298.15 K (Hartree): -403.177541
Enthalpy at 298.15 K (Hartree): -403.176597
Free energy at 298.15 K (Hartree): -403.220022
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1950.0758338141
Atomization energy at 298.15 K (kcal/mol): -1962.2338206891
Atomization enthalpy at 298.15 K (kcal/mol): -1973.495724712
Atomization free energy at 298.15 K (kcal/mol): -1814.867097093