Molecule SMILES: NC(=O)CC1(O)CC1O
Rotational constants A, B, C (GHz): 2.55138, 1.33137, 1.03312
Dipole moment mu (Debye): 5.3181
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1179.4146
Zero-point vibrational energy (Hartree): 0.146067
Internal energy at 0 K (Hartree): -476.237875
Internal energy at 298.15 K (Hartree): -476.228471
Enthalpy at 298.15 K (Hartree): -476.227526
Free energy at 298.15 K (Hartree): -476.272067
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1709.30941564
Atomization energy at 298.15 K (kcal/mol): -1719.4054079411
Atomization enthalpy at 298.15 K (kcal/mol): -1729.480692445
Atomization free energy at 298.15 K (kcal/mol): -1587.375631814