Molecule SMILES: CC12CC(=O)C3C1CN23
Rotational constants A, B, C (GHz): 3.17853, 1.65353, 1.26146
Dipole moment mu (Debye): 3.4946
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1006.5071
Zero-point vibrational energy (Hartree): 0.148468
Internal energy at 0 K (Hartree): -401.905275
Internal energy at 298.15 K (Hartree): -401.898005
Enthalpy at 298.15 K (Hartree): -401.897061
Free energy at 298.15 K (Hartree): -401.936711
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1773.9516277661
Atomization energy at 298.15 K (kcal/mol): -1785.3879792911
Atomization enthalpy at 298.15 K (kcal/mol): -1795.463891304
Atomization free energy at 298.15 K (kcal/mol): -1650.80047648