Molecule SMILES: CC12CC3CC(C1)N23
Rotational constants A, B, C (GHz): 3.88047, 2.23759, 1.84491
Dipole moment mu (Debye): 1.6211
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 802.1846
Zero-point vibrational energy (Hartree): 0.167382
Internal energy at 0 K (Hartree): -327.882546
Internal energy at 298.15 K (Hartree): -327.875881
Enthalpy at 298.15 K (Hartree): -327.874937
Free energy at 298.15 K (Hartree): -327.912779
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1799.870259502
Atomization energy at 298.15 K (kcal/mol): -1812.5748067161
Atomization enthalpy at 298.15 K (kcal/mol): -1823.244342243
Atomization free energy at 298.15 K (kcal/mol): -1671.9763951941