Molecule SMILES: CC(=O)C12CN1CCC2
Rotational constants A, B, C (GHz): 3.05747, 1.35946, 1.10131
Dipole moment mu (Debye): 2.6703
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1162.0792
Zero-point vibrational energy (Hartree): 0.171362
Internal energy at 0 K (Hartree): -403.160296
Internal energy at 298.15 K (Hartree): -403.151725
Enthalpy at 298.15 K (Hartree): -403.150781
Free energy at 298.15 K (Hartree): -403.193658
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1933.6369805411
Atomization energy at 298.15 K (kcal/mol): -1946.034048345
Atomization enthalpy at 298.15 K (kcal/mol): -1957.295952368
Atomization free energy at 298.15 K (kcal/mol): -1798.3234498171