Molecule SMILES: N=C1OC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.68362, 1.46185, 1.43654
Dipole moment mu (Debye): 2.5671
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 949.1139
Zero-point vibrational energy (Hartree): 0.124695
Internal energy at 0 K (Hartree): -437.754177
Internal energy at 298.15 K (Hartree): -437.747399
Enthalpy at 298.15 K (Hartree): -437.746455
Free energy at 298.15 K (Hartree): -437.785143
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1542.8030400351
Atomization energy at 298.15 K (kcal/mol): -1552.770392991
Atomization enthalpy at 298.15 K (kcal/mol): -1561.660312994
Atomization free energy at 298.15 K (kcal/mol): -1432.4718976191