Molecule SMILES: CC1CC11CN2C(C)C12
Rotational constants A, B, C (GHz): 2.73736, 1.35921, 1.14966
Dipole moment mu (Debye): 1.7991
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1191.2261
Zero-point vibrational energy (Hartree): 0.193823
Internal energy at 0 K (Hartree): -367.155251
Internal energy at 298.15 K (Hartree): -367.146258
Enthalpy at 298.15 K (Hartree): -367.145313
Free energy at 298.15 K (Hartree): -367.188547
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -2066.8044304851
Atomization energy at 298.15 K (kcal/mol): -2080.7144224881
Atomization enthalpy at 298.15 K (kcal/mol): -2093.161691012
Atomization free energy at 298.15 K (kcal/mol): -1918.3345460671