Molecule SMILES: CCC1(C)C(C)OC1=N
Rotational constants A, B, C (GHz): 1.96112, 1.48614, 1.18449
Dipole moment mu (Debye): 2.6084
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1219.9952
Zero-point vibrational energy (Hartree): 0.192822
Internal energy at 0 K (Hartree): -404.367005
Internal energy at 298.15 K (Hartree): -404.356941
Enthalpy at 298.15 K (Hartree): -404.355997
Free energy at 298.15 K (Hartree): -404.401581
Heat capacity at 298.15 K (cal/mol K): 37.562
Atomization energy at 0 K (kcal/mol): -2063.0061185081
Atomization energy at 298.15 K (kcal/mol): -2076.2434208631
Atomization enthalpy at 298.15 K (kcal/mol): -2088.691316896
Atomization free energy at 298.15 K (kcal/mol): -1915.0834219381