Molecule SMILES: CC1(O)C2CC2N2CC12
Rotational constants A, B, C (GHz): 2.42654, 1.73683, 1.4973
Dipole moment mu (Debye): 2.1191
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 998.8522
Zero-point vibrational energy (Hartree): 0.171183
Internal energy at 0 K (Hartree): -403.103487
Internal energy at 298.15 K (Hartree): -403.095469
Enthalpy at 298.15 K (Hartree): -403.094525
Free energy at 298.15 K (Hartree): -403.135239
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1897.98882176
Atomization energy at 298.15 K (kcal/mol): -1910.732902041
Atomization enthalpy at 298.15 K (kcal/mol): -1921.994806064
Atomization free energy at 298.15 K (kcal/mol): -1761.6650015461