Molecule SMILES: CC12CC3OC3C1(C)N2
Rotational constants A, B, C (GHz): 2.39802, 1.81605, 1.36552
Dipole moment mu (Debye): 1.6289
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1030.2047
Zero-point vibrational energy (Hartree): 0.171091
Internal energy at 0 K (Hartree): -403.127427
Internal energy at 298.15 K (Hartree): -403.119153
Enthalpy at 298.15 K (Hartree): -403.118209
Free energy at 298.15 K (Hartree): -403.159599
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1913.0113872201
Atomization energy at 298.15 K (kcal/mol): -1925.594825197
Atomization enthalpy at 298.15 K (kcal/mol): -1936.85672922
Atomization free energy at 298.15 K (kcal/mol): -1776.951120786