Molecule SMILES: CC(O)C12CCCC1N2
Rotational constants A, B, C (GHz): 2.91933, 1.18362, 1.14021
Dipole moment mu (Debye): 2.2962
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1228.7161
Zero-point vibrational energy (Hartree): 0.195278
Internal energy at 0 K (Hartree): -404.343641
Internal energy at 298.15 K (Hartree): -404.334537
Enthalpy at 298.15 K (Hartree): -404.333593
Free energy at 298.15 K (Hartree): -404.377322
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -2048.3449982321
Atomization energy at 298.15 K (kcal/mol): -2062.1847092271
Atomization enthalpy at 298.15 K (kcal/mol): -2074.63260526
Atomization free energy at 298.15 K (kcal/mol): -1899.860681107