Molecule SMILES: C1C2(CO1)COC(=O)N2
Rotational constants A, B, C (GHz): 4.23565, 1.12662, 1.03917
Dipole moment mu (Debye): 3.1359
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1136.2443
Zero-point vibrational energy (Hartree): 0.125646
Internal energy at 0 K (Hartree): -475.046278
Internal energy at 298.15 K (Hartree): -475.038682
Enthalpy at 298.15 K (Hartree): -475.037737
Free energy at 298.15 K (Hartree): -475.079174
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1589.423193681
Atomization energy at 298.15 K (kcal/mol): -1598.876616766
Atomization enthalpy at 298.15 K (kcal/mol): -1607.76590926
Atomization free energy at 298.15 K (kcal/mol): -1480.047119963