Molecule SMILES: CC1C2(C)C3CN2C13C
Rotational constants A, B, C (GHz): 2.1639, 1.97049, 1.25517
Dipole moment mu (Debye): 1.6177
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1106.143
Zero-point vibrational energy (Hartree): 0.192847
Internal energy at 0 K (Hartree): -367.137449
Internal energy at 298.15 K (Hartree): -367.128404
Enthalpy at 298.15 K (Hartree): -367.12746
Free energy at 298.15 K (Hartree): -367.17028
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -2055.6335152671
Atomization energy at 298.15 K (kcal/mol): -2069.5108768021
Atomization enthalpy at 298.15 K (kcal/mol): -2081.958772835
Atomization free energy at 298.15 K (kcal/mol): -1906.8718391641