Molecule SMILES: CCC1CCC(OC)=N1
Rotational constants A, B, C (GHz): 2.52429, 1.12164, 0.81527
Dipole moment mu (Debye): 0.7794
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1473.8862
Zero-point vibrational energy (Hartree): 0.194526
Internal energy at 0 K (Hartree): -404.380889
Internal energy at 298.15 K (Hartree): -404.371183
Enthalpy at 298.15 K (Hartree): -404.370239
Free energy at 298.15 K (Hartree): -404.41579
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -2071.7184534641
Atomization energy at 298.15 K (kcal/mol): -2085.1804040411
Atomization enthalpy at 298.15 K (kcal/mol): -2097.628300074
Atomization free energy at 298.15 K (kcal/mol): -1923.9996973191