Molecule SMILES: NC(=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.73872, 1.57271, 1.35546
Dipole moment mu (Debye): 2.929
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 897.1036
Zero-point vibrational energy (Hartree): 0.118953
Internal energy at 0 K (Hartree): -399.753893
Internal energy at 298.15 K (Hartree): -399.746602
Enthalpy at 298.15 K (Hartree): -399.745658
Free energy at 298.15 K (Hartree): -399.786689
Heat capacity at 298.15 K (cal/mol K): 26.853
Atomization energy at 0 K (kcal/mol): -1446.472878427
Atomization energy at 298.15 K (kcal/mol): -1455.229139013
Atomization enthalpy at 298.15 K (kcal/mol): -1463.52669052
Atomization free energy at 298.15 K (kcal/mol): -1346.417195886