Molecule SMILES: NC(=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.47204, 1.55387, 1.13452
Dipole moment mu (Debye): 4.0738
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1031.2634
Zero-point vibrational energy (Hartree): 0.141734
Internal energy at 0 K (Hartree): -401.019662
Internal energy at 298.15 K (Hartree): -401.01122
Enthalpy at 298.15 K (Hartree): -401.010276
Free energy at 298.15 K (Hartree): -401.052873
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1612.902697934
Atomization energy at 298.15 K (kcal/mol): -1622.713801149
Atomization enthalpy at 298.15 K (kcal/mol): -1632.197344666
Atomization free energy at 298.15 K (kcal/mol): -1499.736469856