Molecule SMILES: CC12CC3C1C(O)CN23
Rotational constants A, B, C (GHz): 2.68387, 1.72593, 1.45207
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 994.4849
Zero-point vibrational energy (Hartree): 0.172018
Internal energy at 0 K (Hartree): -403.094605
Internal energy at 298.15 K (Hartree): -403.086794
Enthalpy at 298.15 K (Hartree): -403.08585
Free energy at 298.15 K (Hartree): -403.126345
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1892.4152868221
Atomization energy at 298.15 K (kcal/mol): -1905.2892614661
Atomization enthalpy at 298.15 K (kcal/mol): -1916.551165489
Atomization free energy at 298.15 K (kcal/mol): -1756.0839365001