Molecule SMILES: CCC12CC(O)CC1N2
Rotational constants A, B, C (GHz): 3.04759, 1.18901, 1.06846
Dipole moment mu (Debye): 2.6169
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1252.8735
Zero-point vibrational energy (Hartree): 0.195569
Internal energy at 0 K (Hartree): -404.346943
Internal energy at 298.15 K (Hartree): -404.338033
Enthalpy at 298.15 K (Hartree): -404.337089
Free energy at 298.15 K (Hartree): -404.380289
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -2050.4170329501
Atomization energy at 298.15 K (kcal/mol): -2064.3784806911
Atomization enthalpy at 298.15 K (kcal/mol): -2076.826376724
Atomization free energy at 298.15 K (kcal/mol): -1901.7225003101