Molecule SMILES: CC1CCC(O)C2NC12
Rotational constants A, B, C (GHz): 2.65514, 1.44635, 1.15505
Dipole moment mu (Debye): 2.7442
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1159.1872
Zero-point vibrational energy (Hartree): 0.196983
Internal energy at 0 K (Hartree): -404.346545
Internal energy at 298.15 K (Hartree): -404.338167
Enthalpy at 298.15 K (Hartree): -404.337223
Free energy at 298.15 K (Hartree): -404.379173
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -2050.1672843681
Atomization energy at 298.15 K (kcal/mol): -2064.4625668971
Atomization enthalpy at 298.15 K (kcal/mol): -2076.91046293
Atomization free energy at 298.15 K (kcal/mol): -1901.022200266