Molecule SMILES: CC1(C)CN2CC12C=O
Rotational constants A, B, C (GHz): 2.08328, 1.73621, 1.28839
Dipole moment mu (Debye): 2.6526
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1086.022
Zero-point vibrational energy (Hartree): 0.169249
Internal energy at 0 K (Hartree): -403.12051
Internal energy at 298.15 K (Hartree): -403.111507
Enthalpy at 298.15 K (Hartree): -403.110563
Free energy at 298.15 K (Hartree): -403.153653
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1908.6709074671
Atomization energy at 298.15 K (kcal/mol): -1920.7968913831
Atomization enthalpy at 298.15 K (kcal/mol): -1932.058795406
Atomization free energy at 298.15 K (kcal/mol): -1773.2199522721