Molecule SMILES: CC(C)C1CCOC1=N
Rotational constants A, B, C (GHz): 2.51035, 1.33058, 0.92188
Dipole moment mu (Debye): 2.8654
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1318.1051
Zero-point vibrational energy (Hartree): 0.195003
Internal energy at 0 K (Hartree): -404.383353
Internal energy at 298.15 K (Hartree): -404.374067
Enthalpy at 298.15 K (Hartree): -404.373123
Free energy at 298.15 K (Hartree): -404.417406
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -2073.2646356401
Atomization energy at 298.15 K (kcal/mol): -2086.9901399971
Atomization enthalpy at 298.15 K (kcal/mol): -2099.43803603
Atomization free energy at 298.15 K (kcal/mol): -1925.0137518631