Molecule SMILES: CC1=CC(C=O)N2CC12
Rotational constants A, B, C (GHz): 2.89917, 1.34196, 1.04851
Dipole moment mu (Debye): 2.4435
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1168.6913
Zero-point vibrational energy (Hartree): 0.146631
Internal energy at 0 K (Hartree): -401.937926
Internal energy at 298.15 K (Hartree): -401.929481
Enthalpy at 298.15 K (Hartree): -401.928537
Free energy at 298.15 K (Hartree): -401.971654
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1794.4404241251
Atomization energy at 298.15 K (kcal/mol): -1805.1394525751
Atomization enthalpy at 298.15 K (kcal/mol): -1815.215364588
Atomization free energy at 298.15 K (kcal/mol): -1672.7275234671