Molecule SMILES: NC12C3OC1C3OC2=O
Rotational constants A, B, C (GHz): 3.01493, 1.95036, 1.36303
Dipole moment mu (Debye): 2.5462
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 881.3689
Zero-point vibrational energy (Hartree): 0.1014
Internal energy at 0 K (Hartree): -473.777677
Internal energy at 298.15 K (Hartree): -473.770948
Enthalpy at 298.15 K (Hartree): -473.770004
Free energy at 298.15 K (Hartree): -473.808614
Heat capacity at 298.15 K (cal/mol K): 26.729
Atomization energy at 0 K (kcal/mol): -1421.216268686
Atomization energy at 298.15 K (kcal/mol): -1429.436636586
Atomization enthalpy at 298.15 K (kcal/mol): -1437.140564579
Atomization free energy at 298.15 K (kcal/mol): -1323.981866609