Molecule SMILES: CC12CN1C1(C)CC2C1
Rotational constants A, B, C (GHz): 2.89996, 1.58258, 1.41347
Dipole moment mu (Debye): 1.279
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1058.7229
Zero-point vibrational energy (Hartree): 0.195329
Internal energy at 0 K (Hartree): -367.172545
Internal energy at 298.15 K (Hartree): -367.164492
Enthalpy at 298.15 K (Hartree): -367.163548
Free energy at 298.15 K (Hartree): -367.204278
Heat capacity at 298.15 K (cal/mol K): 33.611
Atomization energy at 0 K (kcal/mol): -2077.656571131
Atomization energy at 298.15 K (kcal/mol): -2092.156421594
Atomization enthalpy at 298.15 K (kcal/mol): -2104.604317627
Atomization free energy at 298.15 K (kcal/mol): -1928.205890146