Molecule SMILES: O=CN1CCOC2CC12
Rotational constants A, B, C (GHz): 3.11342, 1.36594, 1.03228
Dipole moment mu (Debye): 2.9623
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1137.8853
Zero-point vibrational energy (Hartree): 0.149192
Internal energy at 0 K (Hartree): -439.088771
Internal energy at 298.15 K (Hartree): -439.080945
Enthalpy at 298.15 K (Hartree): -439.080001
Free energy at 298.15 K (Hartree): -439.121865
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1752.421166467
Atomization energy at 298.15 K (kcal/mol): -1763.507995479
Atomization enthalpy at 298.15 K (kcal/mol): -1773.583907492
Atomization free energy at 298.15 K (kcal/mol): -1630.054401431