Molecule SMILES: CNC(=O)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.55812, 1.21335, 0.99434
Dipole moment mu (Debye): 2.7005
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1294.2699
Zero-point vibrational energy (Hartree): 0.169245
Internal energy at 0 K (Hartree): -440.310434
Internal energy at 298.15 K (Hartree): -440.300277
Enthalpy at 298.15 K (Hartree): -440.299333
Free energy at 298.15 K (Hartree): -440.345467
Heat capacity at 298.15 K (cal/mol K): 37.127
Atomization energy at 0 K (kcal/mol): -1891.17407402
Atomization energy at 298.15 K (kcal/mol): -1902.575285041
Atomization enthalpy at 298.15 K (kcal/mol): -1913.837189064
Atomization free energy at 298.15 K (kcal/mol): -1756.653087163