Molecule SMILES: O=C1NCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.91257, 1.79843, 1.35954
Dipole moment mu (Debye): 5.0114
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 934.7138
Zero-point vibrational energy (Hartree): 0.126197
Internal energy at 0 K (Hartree): -437.814319
Internal energy at 298.15 K (Hartree): -437.807652
Enthalpy at 298.15 K (Hartree): -437.806708
Free energy at 298.15 K (Hartree): -437.845198
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1580.5426863131
Atomization energy at 298.15 K (kcal/mol): -1590.5796927681
Atomization enthalpy at 298.15 K (kcal/mol): -1599.469612771
Atomization free energy at 298.15 K (kcal/mol): -1470.156950614