Molecule SMILES: CCC1(O)CCC2NC12
Rotational constants A, B, C (GHz): 2.85013, 1.27338, 1.19328
Dipole moment mu (Debye): 0.1616
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1186.2177
Zero-point vibrational energy (Hartree): 0.194849
Internal energy at 0 K (Hartree): -404.342365
Internal energy at 298.15 K (Hartree): -404.333321
Enthalpy at 298.15 K (Hartree): -404.332377
Free energy at 298.15 K (Hartree): -404.375664
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -2047.544296748
Atomization energy at 298.15 K (kcal/mol): -2061.4216582831
Atomization enthalpy at 298.15 K (kcal/mol): -2073.869554316
Atomization free energy at 298.15 K (kcal/mol): -1898.820271185