Molecule SMILES: CC12NC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.67134, 2.41108, 1.78475
Dipole moment mu (Debye): 1.4388
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0987
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 852.7955
Zero-point vibrational energy (Hartree): 0.16569
Internal energy at 0 K (Hartree): -327.88121
Internal energy at 298.15 K (Hartree): -327.873531
Enthalpy at 298.15 K (Hartree): -327.872586
Free energy at 298.15 K (Hartree): -327.912509
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1799.031907478
Atomization energy at 298.15 K (kcal/mol): -1811.100160566
Atomization enthalpy at 298.15 K (kcal/mol): -1821.769068584
Atomization free energy at 298.15 K (kcal/mol): -1671.806967764