Molecule SMILES: CC12CN1CC(C)(C)C2
Rotational constants A, B, C (GHz): 2.80135, 1.2844, 1.17447
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1231.8971
Zero-point vibrational energy (Hartree): 0.217308
Internal energy at 0 K (Hartree): -368.410817
Internal energy at 298.15 K (Hartree): -368.401414
Enthalpy at 298.15 K (Hartree): -368.400469
Free energy at 298.15 K (Hartree): -368.444073
Heat capacity at 298.15 K (cal/mol K): 37.596
Atomization energy at 0 K (kcal/mol): -2226.831775665
Atomization energy at 298.15 K (kcal/mol): -2242.261594466
Atomization enthalpy at 298.15 K (kcal/mol): -2255.894855
Atomization free energy at 298.15 K (kcal/mol): -2064.965829115