Molecule SMILES: OCC12CCC1C(=O)N2
Rotational constants A, B, C (GHz): 2.79767, 1.33941, 1.06002
Dipole moment mu (Debye): 2.2948
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1149.9323
Zero-point vibrational energy (Hartree): 0.148014
Internal energy at 0 K (Hartree): -439.086919
Internal energy at 298.15 K (Hartree): -439.078498
Enthalpy at 298.15 K (Hartree): -439.077553
Free energy at 298.15 K (Hartree): -439.120266
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1751.2590197991
Atomization energy at 298.15 K (kcal/mol): -1761.9724809561
Atomization enthalpy at 298.15 K (kcal/mol): -1772.04776546
Atomization free energy at 298.15 K (kcal/mol): -1629.0510145401