Molecule SMILES: CC12CCC1C2N1CC1
Rotational constants A, B, C (GHz): 2.77332, 1.27378, 1.08066
Dipole moment mu (Debye): 1.0775
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1246.4513
Zero-point vibrational energy (Hartree): 0.194326
Internal energy at 0 K (Hartree): -367.154101
Internal energy at 298.15 K (Hartree): -367.145328
Enthalpy at 298.15 K (Hartree): -367.144384
Free energy at 298.15 K (Hartree): -367.187504
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -2066.0827951351
Atomization energy at 298.15 K (kcal/mol): -2080.1308391181
Atomization enthalpy at 298.15 K (kcal/mol): -2092.578735151
Atomization free energy at 298.15 K (kcal/mol): -1917.6800541801