Molecule SMILES: CC1C(O)CN2CC12C
Rotational constants A, B, C (GHz): 2.27233, 1.70929, 1.25113
Dipole moment mu (Debye): 1.4596
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1111.1102
Zero-point vibrational energy (Hartree): 0.194245
Internal energy at 0 K (Hartree): -404.338985
Internal energy at 298.15 K (Hartree): -404.329819
Enthalpy at 298.15 K (Hartree): -404.328875
Free energy at 298.15 K (Hartree): -404.372026
Heat capacity at 298.15 K (cal/mol K): 35.999
Atomization energy at 0 K (kcal/mol): -2045.423316328
Atomization energy at 298.15 K (kcal/mol): -2059.224121765
Atomization enthalpy at 298.15 K (kcal/mol): -2071.672017798
Atomization free energy at 298.15 K (kcal/mol): -1896.537393443