Molecule SMILES: CNC1COCOC1=O
Rotational constants A, B, C (GHz): 2.26027, 1.55954, 1.0706
Dipole moment mu (Debye): 4.0735
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1152.4219
Zero-point vibrational energy (Hartree): 0.148572
Internal energy at 0 K (Hartree): -476.233588
Internal energy at 298.15 K (Hartree): -476.224959
Enthalpy at 298.15 K (Hartree): -476.224015
Free energy at 298.15 K (Hartree): -476.267423
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1706.619284557
Atomization energy at 298.15 K (kcal/mol): -1717.201596333
Atomization enthalpy at 298.15 K (kcal/mol): -1727.277508346
Atomization free energy at 298.15 K (kcal/mol): -1584.461480018