Molecule SMILES: CN1CC2(CC12)C(C)=O
Rotational constants A, B, C (GHz): 3.65642, 1.13027, 0.95533
Dipole moment mu (Debye): 2.6527
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1283.3461
Zero-point vibrational energy (Hartree): 0.169244
Internal energy at 0 K (Hartree): -403.124218
Internal energy at 298.15 K (Hartree): -403.115002
Enthalpy at 298.15 K (Hartree): -403.114058
Free energy at 298.15 K (Hartree): -403.1583
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1910.997710839
Atomization energy at 298.15 K (kcal/mol): -1922.9900353381
Atomization enthalpy at 298.15 K (kcal/mol): -1934.251939361
Atomization free energy at 298.15 K (kcal/mol): -1776.135986595