Molecule SMILES: CC1C(O)C2N1C2(C)C
Rotational constants A, B, C (GHz): 2.8199, 1.18881, 1.10111
Dipole moment mu (Debye): 0.8219
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1259.6687
Zero-point vibrational energy (Hartree): 0.192259
Internal energy at 0 K (Hartree): -404.309142
Internal energy at 298.15 K (Hartree): -404.299349
Enthalpy at 298.15 K (Hartree): -404.298405
Free energy at 298.15 K (Hartree): -404.342887
Heat capacity at 298.15 K (cal/mol K): 37.724
Atomization energy at 0 K (kcal/mol): -2026.6965652411
Atomization energy at 298.15 K (kcal/mol): -2040.103922535
Atomization enthalpy at 298.15 K (kcal/mol): -2052.551818568
Atomization free energy at 298.15 K (kcal/mol): -1878.252408692