Molecule SMILES: CC12CN1C1(C)CC21C
Rotational constants A, B, C (GHz): 2.21958, 1.70477, 1.34437
Dipole moment mu (Debye): 1.4707
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1110.571
Zero-point vibrational energy (Hartree): 0.192415
Internal energy at 0 K (Hartree): -367.14618
Internal energy at 298.15 K (Hartree): -367.136857
Enthalpy at 298.15 K (Hartree): -367.135912
Free energy at 298.15 K (Hartree): -367.179299
Heat capacity at 298.15 K (cal/mol K): 36.716
Atomization energy at 0 K (kcal/mol): -2061.112296346
Atomization energy at 298.15 K (kcal/mol): -2074.8152103791
Atomization enthalpy at 298.15 K (kcal/mol): -2087.262478903
Atomization free energy at 298.15 K (kcal/mol): -1912.531342835