Molecule SMILES: C1C23COCC12N=CO3
Rotational constants A, B, C (GHz): 3.29988, 1.80859, 1.56617
Dipole moment mu (Debye): 1.0469
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 869.6144
Zero-point vibrational energy (Hartree): 0.127037
Internal energy at 0 K (Hartree): -437.869496
Internal energy at 298.15 K (Hartree): -437.863136
Enthalpy at 298.15 K (Hartree): -437.862192
Free energy at 298.15 K (Hartree): -437.899943
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1615.1667504061
Atomization energy at 298.15 K (kcal/mol): -1625.396402124
Atomization enthalpy at 298.15 K (kcal/mol): -1634.286322127
Atomization free energy at 298.15 K (kcal/mol): -1504.509930819