Molecule SMILES: CC12CN3CC(C)(C1)C23
Rotational constants A, B, C (GHz): 2.75187, 1.67654, 1.2814
Dipole moment mu (Debye): 1.6149
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1087.806
Zero-point vibrational energy (Hartree): 0.194818
Internal energy at 0 K (Hartree): -367.164445
Internal energy at 298.15 K (Hartree): -367.156259
Enthalpy at 298.15 K (Hartree): -367.155315
Free energy at 298.15 K (Hartree): -367.196363
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -2072.573748231
Atomization energy at 298.15 K (kcal/mol): -2086.990139997
Atomization enthalpy at 298.15 K (kcal/mol): -2099.43803603
Atomization free energy at 298.15 K (kcal/mol): -1923.239156411