Molecule SMILES: NC(=O)C1(O)CCC1O
Rotational constants A, B, C (GHz): 2.19476, 1.56603, 1.3315
Dipole moment mu (Debye): 3.6294
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1054.6123
Zero-point vibrational energy (Hartree): 0.146981
Internal energy at 0 K (Hartree): -476.248168
Internal energy at 298.15 K (Hartree): -476.239112
Enthalpy at 298.15 K (Hartree): -476.238168
Free energy at 298.15 K (Hartree): -476.281643
Heat capacity at 298.15 K (cal/mol K): 34.765
Atomization energy at 0 K (kcal/mol): -1715.7683657771
Atomization energy at 298.15 K (kcal/mol): -1726.08273121
Atomization enthalpy at 298.15 K (kcal/mol): -1736.158643223
Atomization free energy at 298.15 K (kcal/mol): -1593.384657998