Molecule SMILES: OCC1CC2C(C=O)N12
Rotational constants A, B, C (GHz): 2.12661, 1.82054, 1.25179
Dipole moment mu (Debye): 4.148
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1043.5813
Zero-point vibrational energy (Hartree): 0.147203
Internal energy at 0 K (Hartree): -439.025549
Internal energy at 298.15 K (Hartree): -439.017103
Enthalpy at 298.15 K (Hartree): -439.016159
Free energy at 298.15 K (Hartree): -439.058939
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1712.7487924691
Atomization energy at 298.15 K (kcal/mol): -1723.4465659011
Atomization enthalpy at 298.15 K (kcal/mol): -1733.522477914
Atomization free energy at 298.15 K (kcal/mol): -1590.5677700971