Molecule SMILES: CCC1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.58921, 1.18396, 1.06552
Dipole moment mu (Debye): 0.301
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1238.9248
Zero-point vibrational energy (Hartree): 0.196269
Internal energy at 0 K (Hartree): -404.313803
Internal energy at 298.15 K (Hartree): -404.305587
Enthalpy at 298.15 K (Hartree): -404.304642
Free energy at 298.15 K (Hartree): -404.346583
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -2029.62138469
Atomization energy at 298.15 K (kcal/mol): -2044.0183236771
Atomization enthalpy at 298.15 K (kcal/mol): -2056.465592201
Atomization free energy at 298.15 K (kcal/mol): -1880.571681956