Molecule SMILES: C(N1CC1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 4.24771, 1.05808, 1.01246
Dipole moment mu (Debye): 1.2803
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1256.6253
Zero-point vibrational energy (Hartree): 0.170831
Internal energy at 0 K (Hartree): -403.04373
Internal energy at 298.15 K (Hartree): -403.035671
Enthalpy at 298.15 K (Hartree): -403.034727
Free energy at 298.15 K (Hartree): -403.076987
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1860.490766447
Atomization energy at 298.15 K (kcal/mol): -1873.209118859
Atomization enthalpy at 298.15 K (kcal/mol): -1884.471022882
Atomization free energy at 298.15 K (kcal/mol): -1725.111347278