Molecule SMILES: CC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.90193, 2.20861, 1.81692
Dipole moment mu (Debye): 1.5887
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 806.7524
Zero-point vibrational energy (Hartree): 0.167399
Internal energy at 0 K (Hartree): -327.869181
Internal energy at 298.15 K (Hartree): -327.86257
Enthalpy at 298.15 K (Hartree): -327.861626
Free energy at 298.15 K (Hartree): -327.899365
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1791.4836017171
Atomization energy at 298.15 K (kcal/mol): -1804.2220344171
Atomization enthalpy at 298.15 K (kcal/mol): -1814.891569944
Atomization free energy at 298.15 K (kcal/mol): -1663.5589894681