Molecule SMILES: CCC12CC1(C)OC2=N
Rotational constants A, B, C (GHz): 2.24274, 1.51573, 1.09011
Dipole moment mu (Debye): 2.8148
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1201.6177
Zero-point vibrational energy (Hartree): 0.169542
Internal energy at 0 K (Hartree): -403.139291
Internal energy at 298.15 K (Hartree): -403.129976
Enthalpy at 298.15 K (Hartree): -403.129032
Free energy at 298.15 K (Hartree): -403.17336
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -1920.4561539961
Atomization energy at 298.15 K (kcal/mol): -1932.3863551041
Atomization enthalpy at 298.15 K (kcal/mol): -1943.648259127
Atomization free energy at 298.15 K (kcal/mol): -1785.5862721351