Molecule SMILES: CCC1(O)C2CC1N2C
Rotational constants A, B, C (GHz): 3.47797, 1.17702, 1.05169
Dipole moment mu (Debye): 2.1264
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1261.0943
Zero-point vibrational energy (Hartree): 0.19341
Internal energy at 0 K (Hartree): -404.274724
Internal energy at 298.15 K (Hartree): -404.265688
Enthalpy at 298.15 K (Hartree): -404.264743
Free energy at 298.15 K (Hartree): -404.308119
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -2005.0989604791
Atomization energy at 298.15 K (kcal/mol): -2018.9813420861
Atomization enthalpy at 298.15 K (kcal/mol): -2031.42861061
Atomization free energy at 298.15 K (kcal/mol): -1856.43517578