Molecule SMILES: N=C1OC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.4518, 1.80409, 1.22751
Dipole moment mu (Debye): 4.0067
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1004.3435
Zero-point vibrational energy (Hartree): 0.125562
Internal energy at 0 K (Hartree): -437.91656
Internal energy at 298.15 K (Hartree): -437.909319
Enthalpy at 298.15 K (Hartree): -437.908375
Free energy at 298.15 K (Hartree): -437.948596
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1644.699833982
Atomization energy at 298.15 K (kcal/mol): -1654.3766502711
Atomization enthalpy at 298.15 K (kcal/mol): -1663.266570274
Atomization free energy at 298.15 K (kcal/mol): -1535.0401261961