Molecule SMILES: C1CC2(C1)CN2CC=O
Rotational constants A, B, C (GHz): 4.84206, 0.7897, 0.75322
Dipole moment mu (Debye): 2.9893
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1543.6413
Zero-point vibrational energy (Hartree): 0.169189
Internal energy at 0 K (Hartree): -403.111896
Internal energy at 298.15 K (Hartree): -403.102759
Enthalpy at 298.15 K (Hartree): -403.101815
Free energy at 298.15 K (Hartree): -403.146943
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1903.265544941
Atomization energy at 298.15 K (kcal/mol): -1915.307442651
Atomization enthalpy at 298.15 K (kcal/mol): -1926.569346674
Atomization free energy at 298.15 K (kcal/mol): -1769.009366882