Molecule SMILES: CC1N2C3CC1(C)CC23
Rotational constants A, B, C (GHz): 2.30932, 2.01982, 1.5218
Dipole moment mu (Debye): 1.607
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 999.9427
Zero-point vibrational energy (Hartree): 0.196754
Internal energy at 0 K (Hartree): -367.223394
Internal energy at 298.15 K (Hartree): -367.215616
Enthalpy at 298.15 K (Hartree): -367.214672
Free energy at 298.15 K (Hartree): -367.254878
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -2109.564776272
Atomization energy at 298.15 K (kcal/mol): -2124.2371917101
Atomization enthalpy at 298.15 K (kcal/mol): -2136.685087743
Atomization free energy at 298.15 K (kcal/mol): -1959.957845546