Molecule SMILES: CC(=O)C12CC3C1CN23
Rotational constants A, B, C (GHz): 3.01874, 1.5495, 1.29353
Dipole moment mu (Debye): 2.1777
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1030.707
Zero-point vibrational energy (Hartree): 0.146806
Internal energy at 0 K (Hartree): -401.865995
Internal energy at 298.15 K (Hartree): -401.858009
Enthalpy at 298.15 K (Hartree): -401.857065
Free energy at 298.15 K (Hartree): -401.899227
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1749.3030742461
Atomization energy at 298.15 K (kcal/mol): -1760.290129327
Atomization enthalpy at 298.15 K (kcal/mol): -1770.36604134
Atomization free energy at 298.15 K (kcal/mol): -1627.278929124