Molecule SMILES: CN1CC2OC2C1C=O
Rotational constants A, B, C (GHz): 2.37282, 1.60642, 1.06429
Dipole moment mu (Debye): 3.4485
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1126.1499
Zero-point vibrational energy (Hartree): 0.146491
Internal energy at 0 K (Hartree): -439.063954
Internal energy at 298.15 K (Hartree): -439.055471
Enthalpy at 298.15 K (Hartree): -439.054527
Free energy at 298.15 K (Hartree): -439.097772
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1736.8482756141
Atomization energy at 298.15 K (kcal/mol): -1747.522831213
Atomization enthalpy at 298.15 K (kcal/mol): -1757.598743226
Atomization free energy at 298.15 K (kcal/mol): -1614.935827094