Molecule SMILES: CN1CC2(OCC12)C=O
Rotational constants A, B, C (GHz): 2.31075, 1.60706, 1.13111
Dipole moment mu (Debye): 2.2947
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1113.752
Zero-point vibrational energy (Hartree): 0.145996
Internal energy at 0 K (Hartree): -439.036312
Internal energy at 298.15 K (Hartree): -439.027807
Enthalpy at 298.15 K (Hartree): -439.026863
Free energy at 298.15 K (Hartree): -439.069663
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1719.5026718361
Atomization energy at 298.15 K (kcal/mol): -1730.163422237
Atomization enthalpy at 298.15 K (kcal/mol): -1740.23933425
Atomization free energy at 298.15 K (kcal/mol): -1597.297176613