Molecule SMILES: CN1C2C1C1(C)CC2C1
Rotational constants A, B, C (GHz): 2.92076, 1.48755, 1.22769
Dipole moment mu (Debye): 1.0798
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1132.8434
Zero-point vibrational energy (Hartree): 0.195312
Internal energy at 0 K (Hartree): -367.163578
Internal energy at 298.15 K (Hartree): -367.15556
Enthalpy at 298.15 K (Hartree): -367.154616
Free energy at 298.15 K (Hartree): -367.195382
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -2072.029697928
Atomization energy at 298.15 K (kcal/mol): -2086.551511206
Atomization enthalpy at 298.15 K (kcal/mol): -2098.999407239
Atomization free energy at 298.15 K (kcal/mol): -1922.623570082