Molecule SMILES: CC12CC1(C)C1(C)NC21
Rotational constants A, B, C (GHz): 2.40582, 1.60472, 1.33749
Dipole moment mu (Debye): 1.3778
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1112.5612
Zero-point vibrational energy (Hartree): 0.193124
Internal energy at 0 K (Hartree): -367.170439
Internal energy at 298.15 K (Hartree): -367.161113
Enthalpy at 298.15 K (Hartree): -367.160169
Free energy at 298.15 K (Hartree): -367.203557
Heat capacity at 298.15 K (cal/mol K): 36.413
Atomization energy at 0 K (kcal/mol): -2076.335037177
Atomization energy at 298.15 K (kcal/mol): -2090.0360686831
Atomization enthalpy at 298.15 K (kcal/mol): -2102.483964716
Atomization free energy at 298.15 K (kcal/mol): -1927.7534561571