Molecule SMILES: CCC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.64575, 1.85175, 1.20669
Dipole moment mu (Debye): 2.6842
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1047.1548
Zero-point vibrational energy (Hartree): 0.165112
Internal energy at 0 K (Hartree): -365.076919
Internal energy at 298.15 K (Hartree): -365.068314
Enthalpy at 298.15 K (Hartree): -365.06737
Free energy at 298.15 K (Hartree): -365.110078
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1785.165213596
Atomization energy at 298.15 K (kcal/mol): -1796.6517658411
Atomization enthalpy at 298.15 K (kcal/mol): -1807.321301368
Atomization free energy at 298.15 K (kcal/mol): -1658.85141695