Molecule SMILES: C(C1C2CC1O2)N1CC1
Rotational constants A, B, C (GHz): 4.55156, 0.92215, 0.89861
Dipole moment mu (Debye): 2.6759
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1362.695
Zero-point vibrational energy (Hartree): 0.171158
Internal energy at 0 K (Hartree): -403.032875
Internal energy at 298.15 K (Hartree): -403.024883
Enthalpy at 298.15 K (Hartree): -403.023939
Free energy at 298.15 K (Hartree): -403.066394
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1853.6791562521
Atomization energy at 298.15 K (kcal/mol): -1866.439551767
Atomization enthalpy at 298.15 K (kcal/mol): -1877.70145579
Atomization free energy at 298.15 K (kcal/mol): -1718.4641444411