Molecule SMILES: CN1CC2OC2C(=O)C1
Rotational constants A, B, C (GHz): 2.41673, 1.66214, 1.10173
Dipole moment mu (Debye): 3.1614
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1105.8315
Zero-point vibrational energy (Hartree): 0.147982
Internal energy at 0 K (Hartree): -439.073081
Internal energy at 298.15 K (Hartree): -439.065057
Enthalpy at 298.15 K (Hartree): -439.064113
Free energy at 298.15 K (Hartree): -439.105718
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1742.575550257
Atomization energy at 298.15 K (kcal/mol): -1753.538132487
Atomization enthalpy at 298.15 K (kcal/mol): -1763.6140445
Atomization free energy at 298.15 K (kcal/mol): -1619.922013608