Molecule SMILES: CN1CC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.93307, 1.45754, 1.05206
Dipole moment mu (Debye): 3.6739
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1163.2784
Zero-point vibrational energy (Hartree): 0.172961
Internal energy at 0 K (Hartree): -403.179522
Internal energy at 298.15 K (Hartree): -403.171144
Enthalpy at 298.15 K (Hartree): -403.170199
Free energy at 298.15 K (Hartree): -403.212555
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1945.7014685751
Atomization energy at 298.15 K (kcal/mol): -1958.2196456161
Atomization enthalpy at 298.15 K (kcal/mol): -1969.48092213
Atomization free energy at 298.15 K (kcal/mol): -1810.18148739