Molecule SMILES: CC1C(O)C(=O)C2CN12
Rotational constants A, B, C (GHz): 2.48437, 1.70981, 1.26939
Dipole moment mu (Debye): 1.2434
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1027.9445
Zero-point vibrational energy (Hartree): 0.14771
Internal energy at 0 K (Hartree): -439.079147
Internal energy at 298.15 K (Hartree): -439.070856
Enthalpy at 298.15 K (Hartree): -439.069912
Free energy at 298.15 K (Hartree): -439.111752
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1746.3820198511
Atomization energy at 298.15 K (kcal/mol): -1757.177057178
Atomization enthalpy at 298.15 K (kcal/mol): -1767.252969191
Atomization free energy at 298.15 K (kcal/mol): -1623.708402914