Molecule SMILES: CC12CC1N1CC1CC2
Rotational constants A, B, C (GHz): 2.98807, 1.51897, 1.24017
Dipole moment mu (Debye): 1.2746
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1106.3324
Zero-point vibrational energy (Hartree): 0.196518
Internal energy at 0 K (Hartree): -367.184986
Internal energy at 298.15 K (Hartree): -367.177089
Enthalpy at 298.15 K (Hartree): -367.176145
Free energy at 298.15 K (Hartree): -367.216635
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -2085.4634106
Atomization energy at 298.15 K (kcal/mol): -2100.0611524671
Atomization enthalpy at 298.15 K (kcal/mol): -2112.5090485
Atomization free energy at 298.15 K (kcal/mol): -1935.960018859