Molecule SMILES: CC1N2CC1(C)C2CO
Rotational constants A, B, C (GHz): 2.38051, 1.27004, 1.08294
Dipole moment mu (Debye): 2.9189
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1262.5954
Zero-point vibrational energy (Hartree): 0.193809
Internal energy at 0 K (Hartree): -404.268826
Internal energy at 298.15 K (Hartree): -404.259321
Enthalpy at 298.15 K (Hartree): -404.258377
Free energy at 298.15 K (Hartree): -404.30307
Heat capacity at 298.15 K (cal/mol K): 36.14
Atomization energy at 0 K (kcal/mol): -2001.397912397
Atomization energy at 298.15 K (kcal/mol): -2014.9859922831
Atomization enthalpy at 298.15 K (kcal/mol): -2027.433888316
Atomization free energy at 298.15 K (kcal/mol): -1853.266882839