Molecule SMILES: N=C1OC(=O)COC1=O
Rotational constants A, B, C (GHz): 3.01052, 1.54143, 1.06595
Dipole moment mu (Debye): 2.6101
Isotropic polarizability alpha (Bohr^3): 58.13
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1018.905
Zero-point vibrational energy (Hartree): 0.077291
Internal energy at 0 K (Hartree): -509.813168
Internal energy at 298.15 K (Hartree): -509.805822
Enthalpy at 298.15 K (Hartree): -509.804878
Free energy at 298.15 K (Hartree): -509.845856
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1307.1539577561
Atomization energy at 298.15 K (kcal/mol): -1313.209419606
Atomization enthalpy at 298.15 K (kcal/mol): -1319.727355589
Atomization free energy at 298.15 K (kcal/mol): -1224.133262038