Molecule SMILES: CC1CCC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.15567, 1.93738, 1.22559
Dipole moment mu (Debye): 2.7023
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1072.3585
Zero-point vibrational energy (Hartree): 0.172983
Internal energy at 0 K (Hartree): -403.176188
Internal energy at 298.15 K (Hartree): -403.16823
Enthalpy at 298.15 K (Hartree): -403.167286
Free energy at 298.15 K (Hartree): -403.208538
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1943.6093535691
Atomization energy at 298.15 K (kcal/mol): -1956.3910843901
Atomization enthalpy at 298.15 K (kcal/mol): -1967.652988413
Atomization free energy at 298.15 K (kcal/mol): -1807.660783737