Molecule SMILES: CC1(O)CN2CC12CO
Rotational constants A, B, C (GHz): 2.59931, 1.38781, 1.19875
Dipole moment mu (Debye): 3.6611
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1132.731
Zero-point vibrational energy (Hartree): 0.169706
Internal energy at 0 K (Hartree): -440.233789
Internal energy at 298.15 K (Hartree): -440.224619
Enthalpy at 298.15 K (Hartree): -440.223675
Free energy at 298.15 K (Hartree): -440.267096
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -1843.078646715
Atomization energy at 298.15 K (kcal/mol): -1855.0992091191
Atomization enthalpy at 298.15 K (kcal/mol): -1866.361113142
Atomization free energy at 298.15 K (kcal/mol): -1707.474579324