Molecule SMILES: CC1C(O)C(=O)N1C
Rotational constants A, B, C (GHz): 2.53698, 2.20066, 1.32089
Dipole moment mu (Debye): 2.7848
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 944.7902
Zero-point vibrational energy (Hartree): 0.140712
Internal energy at 0 K (Hartree): -401.020452
Internal energy at 298.15 K (Hartree): -401.011437
Enthalpy at 298.15 K (Hartree): -401.010493
Free energy at 298.15 K (Hartree): -401.054121
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1613.398430044
Atomization energy at 298.15 K (kcal/mol): -1622.849970602
Atomization enthalpy at 298.15 K (kcal/mol): -1632.333514119
Atomization free energy at 298.15 K (kcal/mol): -1500.519601088