Molecule SMILES: NC(=O)C1(O)CCOC1
Rotational constants A, B, C (GHz): 3.01843, 1.2823, 1.14608
Dipole moment mu (Debye): 2.3113
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1117.3286
Zero-point vibrational energy (Hartree): 0.148113
Internal energy at 0 K (Hartree): -476.26074
Internal energy at 298.15 K (Hartree): -476.251901
Enthalpy at 298.15 K (Hartree): -476.250957
Free energy at 298.15 K (Hartree): -476.294502
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1723.657408925
Atomization energy at 298.15 K (kcal/mol): -1734.107943811
Atomization enthalpy at 298.15 K (kcal/mol): -1744.183855824
Atomization free energy at 298.15 K (kcal/mol): -1601.453796229