Molecule SMILES: C(CN1CC1)C1CCO1
Rotational constants A, B, C (GHz): 5.64568, 0.66249, 0.6239
Dipole moment mu (Debye): 1.8372
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1832.8028
Zero-point vibrational energy (Hartree): 0.19422
Internal energy at 0 K (Hartree): -404.294984
Internal energy at 298.15 K (Hartree): -404.285664
Enthalpy at 298.15 K (Hartree): -404.284719
Free energy at 298.15 K (Hartree): -404.330575
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -2017.812292819
Atomization energy at 298.15 K (kcal/mol): -2031.5164618701
Atomization enthalpy at 298.15 K (kcal/mol): -2043.963730394
Atomization free energy at 298.15 K (kcal/mol): -1870.526517884