Molecule SMILES: O=C1CN2CC2C2CC12
Rotational constants A, B, C (GHz): 2.71938, 1.74703, 1.2589
Dipole moment mu (Debye): 3.6901
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1007.3703
Zero-point vibrational energy (Hartree): 0.149691
Internal energy at 0 K (Hartree): -401.927836
Internal energy at 298.15 K (Hartree): -401.920682
Enthalpy at 298.15 K (Hartree): -401.919738
Free energy at 298.15 K (Hartree): -401.959313
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1788.108858315
Atomization energy at 298.15 K (kcal/mol): -1799.6180008841
Atomization enthalpy at 298.15 K (kcal/mol): -1809.693912897
Atomization free energy at 298.15 K (kcal/mol): -1664.983434898