Molecule SMILES: CC1NC11CCC(O)C1
Rotational constants A, B, C (GHz): 3.73285, 0.97936, 0.88594
Dipole moment mu (Debye): 0.721
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1396.7148
Zero-point vibrational energy (Hartree): 0.194711
Internal energy at 0 K (Hartree): -404.340852
Internal energy at 298.15 K (Hartree): -404.331568
Enthalpy at 298.15 K (Hartree): -404.330624
Free energy at 298.15 K (Hartree): -404.375191
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -2046.594875631
Atomization energy at 298.15 K (kcal/mol): -2060.3216350061
Atomization enthalpy at 298.15 K (kcal/mol): -2072.769531039
Atomization free energy at 298.15 K (kcal/mol): -1898.523459428