Molecule SMILES: CC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 3.08446, 2.1235, 1.77731
Dipole moment mu (Debye): 1.8977
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 856.4577
Zero-point vibrational energy (Hartree): 0.165723
Internal energy at 0 K (Hartree): -327.834582
Internal energy at 298.15 K (Hartree): -327.827274
Enthalpy at 298.15 K (Hartree): -327.82633
Free energy at 298.15 K (Hartree): -327.865543
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1769.772417826
Atomization energy at 298.15 K (kcal/mol): -1782.073476753
Atomization enthalpy at 298.15 K (kcal/mol): -1792.74301228
Atomization free energy at 298.15 K (kcal/mol): -1642.33538007