Molecule SMILES: OC1COCCNC1=O
Rotational constants A, B, C (GHz): 2.2884, 1.61115, 1.23857
Dipole moment mu (Debye): 2.0478
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1060.0825
Zero-point vibrational energy (Hartree): 0.149248
Internal energy at 0 K (Hartree): -476.242985
Internal energy at 298.15 K (Hartree): -476.234561
Enthalpy at 298.15 K (Hartree): -476.233617
Free energy at 298.15 K (Hartree): -476.276147
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1712.5159866301
Atomization energy at 298.15 K (kcal/mol): -1723.226937751
Atomization enthalpy at 298.15 K (kcal/mol): -1733.302849764
Atomization free energy at 298.15 K (kcal/mol): -1589.935868534