Molecule SMILES: CCC12CC1OC(=N)O2
Rotational constants A, B, C (GHz): 3.20277, 1.30426, 1.0528
Dipole moment mu (Debye): 4.1193
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1174.3934
Zero-point vibrational energy (Hartree): 0.147356
Internal energy at 0 K (Hartree): -439.0933
Internal energy at 298.15 K (Hartree): -439.085072
Enthalpy at 298.15 K (Hartree): -439.084127
Free energy at 298.15 K (Hartree): -439.126334
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1755.2631547281
Atomization energy at 298.15 K (kcal/mol): -1766.0977251221
Atomization enthalpy at 298.15 K (kcal/mol): -1776.1730096261
Atomization free energy at 298.15 K (kcal/mol): -1632.858739152