Molecule SMILES: C1CC(=NO)C(=O)NC1
Rotational constants A, B, C (GHz): 2.79893, 1.42719, 0.9958
Dipole moment mu (Debye): 3.7443
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1159.5505
Zero-point vibrational energy (Hartree): 0.137763
Internal energy at 0 K (Hartree): -455.142377
Internal energy at 298.15 K (Hartree): -455.134218
Enthalpy at 298.15 K (Hartree): -455.133274
Free energy at 298.15 K (Hartree): -455.175484
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1637.4552425771
Atomization energy at 298.15 K (kcal/mol): -1647.443930839
Atomization enthalpy at 298.15 K (kcal/mol): -1656.926846847
Atomization free energy at 298.15 K (kcal/mol): -1521.474009125