Molecule SMILES: C1CC1(CO)C(=O)N
Rotational constants A, B, C (GHz): 2.55029, 2.15649, 1.34736
Dipole moment mu (Debye): 4.6717
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 928.167
Zero-point vibrational energy (Hartree): 0.141766
Internal energy at 0 K (Hartree): -401.019714
Internal energy at 298.15 K (Hartree): -401.011076
Enthalpy at 298.15 K (Hartree): -401.010131
Free energy at 298.15 K (Hartree): -401.053123
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1612.9353284021
Atomization energy at 298.15 K (kcal/mol): -1622.623439853
Atomization enthalpy at 298.15 K (kcal/mol): -1632.106355861
Atomization free energy at 298.15 K (kcal/mol): -1499.893347106