Molecule SMILES: NC(=O)C1CCCC1O
Rotational constants A, B, C (GHz): 2.85752, 1.26311, 1.05168
Dipole moment mu (Debye): 4.7354
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1202.773
Zero-point vibrational energy (Hartree): 0.172518
Internal energy at 0 K (Hartree): -440.341051
Internal energy at 298.15 K (Hartree): -440.331906
Enthalpy at 298.15 K (Hartree): -440.330962
Free energy at 298.15 K (Hartree): -440.375964
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1910.386517073
Atomization energy at 298.15 K (kcal/mol): -1922.4227672021
Atomization enthalpy at 298.15 K (kcal/mol): -1933.684671225
Atomization free energy at 298.15 K (kcal/mol): -1775.7902291361