Molecule SMILES: OC12C3NC1COC23
Rotational constants A, B, C (GHz): 3.35934, 2.31692, 2.12742
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 714.0016
Zero-point vibrational energy (Hartree): 0.120582
Internal energy at 0 K (Hartree): -399.735587
Internal energy at 298.15 K (Hartree): -399.729413
Enthalpy at 298.15 K (Hartree): -399.728469
Free energy at 298.15 K (Hartree): -399.76552
Heat capacity at 298.15 K (cal/mol K): 24.804
Atomization energy at 0 K (kcal/mol): -1434.985698673
Atomization energy at 298.15 K (kcal/mol): -1444.442886812
Atomization enthalpy at 298.15 K (kcal/mol): -1452.740438319
Atomization free energy at 298.15 K (kcal/mol): -1333.133457865