Molecule SMILES: CC1(CC1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.05336, 1.3251, 1.18326
Dipole moment mu (Debye): 1.9668
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1162.0932
Zero-point vibrational energy (Hartree): 0.194976
Internal energy at 0 K (Hartree): -367.123481
Internal energy at 298.15 K (Hartree): -367.115081
Enthalpy at 298.15 K (Hartree): -367.114137
Free energy at 298.15 K (Hartree): -367.156583
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -2046.8684695551
Atomization energy at 298.15 K (kcal/mol): -2061.1505743951
Atomization enthalpy at 298.15 K (kcal/mol): -2073.598470428
Atomization free energy at 298.15 K (kcal/mol): -1898.2768483911