Molecule SMILES: CCC1COCC2CN12
Rotational constants A, B, C (GHz): 2.93534, 1.29824, 1.01492
Dipole moment mu (Debye): 1.2906
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1250.2007
Zero-point vibrational energy (Hartree): 0.195671
Internal energy at 0 K (Hartree): -404.320719
Internal energy at 298.15 K (Hartree): -404.312045
Enthalpy at 298.15 K (Hartree): -404.311101
Free energy at 298.15 K (Hartree): -404.354062
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -2033.9612369341
Atomization energy at 298.15 K (kcal/mol): -2048.0707767991
Atomization enthalpy at 298.15 K (kcal/mol): -2060.518672832
Atomization free energy at 298.15 K (kcal/mol): -1885.264821767