Molecule SMILES: OCC12CCC1N2C=O
Rotational constants A, B, C (GHz): 2.57135, 1.3383, 1.06147
Dipole moment mu (Debye): 2.3745
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1166.9829
Zero-point vibrational energy (Hartree): 0.146953
Internal energy at 0 K (Hartree): -439.055691
Internal energy at 298.15 K (Hartree): -439.046941
Enthalpy at 298.15 K (Hartree): -439.045997
Free energy at 298.15 K (Hartree): -439.08962
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1731.6631687471
Atomization energy at 298.15 K (kcal/mol): -1742.1701794431
Atomization enthalpy at 298.15 K (kcal/mol): -1752.246091456
Atomization free energy at 298.15 K (kcal/mol): -1609.8203737261