Molecule SMILES: C1OC2C3CC4CN3C124
Rotational constants A, B, C (GHz): 3.3284, 1.83424, 1.68081
Dipole moment mu (Debye): 1.3892
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 873.1829
Zero-point vibrational energy (Hartree): 0.149513
Internal energy at 0 K (Hartree): -401.787175
Internal energy at 298.15 K (Hartree): -401.780871
Enthalpy at 298.15 K (Hartree): -401.779926
Free energy at 298.15 K (Hartree): -401.817398
Heat capacity at 298.15 K (cal/mol K): 27.03
Atomization energy at 0 K (kcal/mol): -1699.8428148661
Atomization energy at 298.15 K (kcal/mol): -1711.885340085
Atomization enthalpy at 298.15 K (kcal/mol): -1721.960624589
Atomization free energy at 298.15 K (kcal/mol): -1575.9304951631