Molecule SMILES: CCC(O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.40926, 1.00327, 0.92919
Dipole moment mu (Debye): 2.217
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1389.5344
Zero-point vibrational energy (Hartree): 0.193752
Internal energy at 0 K (Hartree): -404.310152
Internal energy at 298.15 K (Hartree): -404.300542
Enthalpy at 298.15 K (Hartree): -404.299598
Free energy at 298.15 K (Hartree): -404.344774
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -2027.3303493311
Atomization energy at 298.15 K (kcal/mol): -2040.852540772
Atomization enthalpy at 298.15 K (kcal/mol): -2053.300436805
Atomization free energy at 298.15 K (kcal/mol): -1879.436518175