Molecule SMILES: COC1(C)CCC2NC12
Rotational constants A, B, C (GHz): 2.78668, 1.33302, 1.24818
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1155.9702
Zero-point vibrational energy (Hartree): 0.194602
Internal energy at 0 K (Hartree): -404.327855
Internal energy at 298.15 K (Hartree): -404.318855
Enthalpy at 298.15 K (Hartree): -404.31791
Free energy at 298.15 K (Hartree): -404.361124
Heat capacity at 298.15 K (cal/mol K): 35.077
Atomization energy at 0 K (kcal/mol): -2038.4391411581
Atomization energy at 298.15 K (kcal/mol): -2052.3441130891
Atomization enthalpy at 298.15 K (kcal/mol): -2064.791381613
Atomization free energy at 298.15 K (kcal/mol): -1889.6962903251