Molecule SMILES: NC(=O)C1CCC(O)C1
Rotational constants A, B, C (GHz): 3.27347, 1.03067, 0.92717
Dipole moment mu (Debye): 4.3567
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1321.096
Zero-point vibrational energy (Hartree): 0.17149
Internal energy at 0 K (Hartree): -440.334127
Internal energy at 298.15 K (Hartree): -440.324492
Enthalpy at 298.15 K (Hartree): -440.323548
Free energy at 298.15 K (Hartree): -440.370311
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1906.0416447571
Atomization energy at 298.15 K (kcal/mol): -1917.770415476
Atomization enthalpy at 298.15 K (kcal/mol): -1929.032319499
Atomization free energy at 298.15 K (kcal/mol): -1772.242920759