Molecule SMILES: CCC1CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.61039, 1.39256, 1.09676
Dipole moment mu (Debye): 0.9633
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1205.0419
Zero-point vibrational energy (Hartree): 0.195676
Internal energy at 0 K (Hartree): -404.31719
Internal energy at 298.15 K (Hartree): -404.308614
Enthalpy at 298.15 K (Hartree): -404.30767
Free energy at 298.15 K (Hartree): -404.350081
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -2031.746757673
Atomization energy at 298.15 K (kcal/mol): -2045.91779342
Atomization enthalpy at 298.15 K (kcal/mol): -2058.365689453
Atomization free energy at 298.15 K (kcal/mol): -1882.766708438