Molecule SMILES: CC12CC1(C)C1CN1C2
Rotational constants A, B, C (GHz): 2.35023, 1.77834, 1.37338
Dipole moment mu (Debye): 1.6372
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1065.4042
Zero-point vibrational energy (Hartree): 0.194911
Internal energy at 0 K (Hartree): -367.192775
Internal energy at 298.15 K (Hartree): -367.184249
Enthalpy at 298.15 K (Hartree): -367.183305
Free energy at 298.15 K (Hartree): -367.22512
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -2090.351078201
Atomization energy at 298.15 K (kcal/mol): -2104.5541169071
Atomization enthalpy at 298.15 K (kcal/mol): -2117.00201294
Atomization free energy at 298.15 K (kcal/mol): -1941.2844327241