Molecule SMILES: CN1CC(C1)OC=O
Rotational constants A, B, C (GHz): 8.01131, 0.90439, 0.87902
Dipole moment mu (Debye): 3.3107
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1304.2626
Zero-point vibrational energy (Hartree): 0.141012
Internal energy at 0 K (Hartree): -400.990584
Internal energy at 298.15 K (Hartree): -400.982325
Enthalpy at 298.15 K (Hartree): -400.981381
Free energy at 298.15 K (Hartree): -401.024221
Heat capacity at 298.15 K (cal/mol K): 28.881
Atomization energy at 0 K (kcal/mol): -1594.655991232
Atomization energy at 298.15 K (kcal/mol): -1604.581928594
Atomization enthalpy at 298.15 K (kcal/mol): -1614.065472111
Atomization free energy at 298.15 K (kcal/mol): -1481.757081988