Molecule SMILES: CN1CC11C2OC1C2=O
Rotational constants A, B, C (GHz): 3.78826, 1.26567, 1.12969
Dipole moment mu (Debye): 2.8905
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1089.7932
Zero-point vibrational energy (Hartree): 0.122233
Internal energy at 0 K (Hartree): -437.775074
Internal energy at 298.15 K (Hartree): -437.767194
Enthalpy at 298.15 K (Hartree): -437.76625
Free energy at 298.15 K (Hartree): -437.807499
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1555.9160956081
Atomization energy at 298.15 K (kcal/mol): -1565.1919336461
Atomization enthalpy at 298.15 K (kcal/mol): -1574.081853649
Atomization free energy at 298.15 K (kcal/mol): -1446.500488823