Molecule SMILES: COCCNC(=O)OC
Rotational constants A, B, C (GHz): 3.98296, 0.66561, 0.60142
Dipole moment mu (Debye): 2.4091
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1889.4268
Zero-point vibrational energy (Hartree): 0.169009
Internal energy at 0 K (Hartree): -477.452335
Internal energy at 298.15 K (Hartree): -477.441411
Enthalpy at 298.15 K (Hartree): -477.440467
Free energy at 298.15 K (Hartree): -477.490625
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -1843.5423758661
Atomization energy at 298.15 K (kcal/mol): -1854.4616599751
Atomization enthalpy at 298.15 K (kcal/mol): -1865.7235639981
Atomization free energy at 298.15 K (kcal/mol): -1710.8091621501