Molecule SMILES: CCC1NC11CC(O)C1
Rotational constants A, B, C (GHz): 4.63588, 0.77572, 0.73587
Dipole moment mu (Debye): 2.0353
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1627.34
Zero-point vibrational energy (Hartree): 0.193336
Internal energy at 0 K (Hartree): -404.313953
Internal energy at 298.15 K (Hartree): -404.304294
Enthalpy at 298.15 K (Hartree): -404.30335
Free energy at 298.15 K (Hartree): -404.34879
Heat capacity at 298.15 K (cal/mol K): 36.496
Atomization energy at 0 K (kcal/mol): -2029.7155110401
Atomization energy at 298.15 K (kcal/mol): -2043.2069545401
Atomization enthalpy at 298.15 K (kcal/mol): -2055.654850573
Atomization free energy at 298.15 K (kcal/mol): -1881.956594319