Molecule SMILES: O=CN1CC2OCC12
Rotational constants A, B, C (GHz): 5.20964, 1.49035, 1.32297
Dipole moment mu (Debye): 3.6415
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 910.8388
Zero-point vibrational energy (Hartree): 0.119557
Internal energy at 0 K (Hartree): -399.775616
Internal energy at 298.15 K (Hartree): -399.768716
Enthalpy at 298.15 K (Hartree): -399.767772
Free energy at 298.15 K (Hartree): -399.807777
Heat capacity at 298.15 K (cal/mol K): 24.756
Atomization energy at 0 K (kcal/mol): -1460.104256434
Atomization energy at 298.15 K (kcal/mol): -1469.105873039
Atomization enthalpy at 298.15 K (kcal/mol): -1477.403424546
Atomization free energy at 298.15 K (kcal/mol): -1359.650105678