Molecule SMILES: CNC(=O)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.57403, 1.26536, 1.08281
Dipole moment mu (Debye): 2.4354
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1234.5133
Zero-point vibrational energy (Hartree): 0.16989
Internal energy at 0 K (Hartree): -440.309485
Internal energy at 298.15 K (Hartree): -440.299611
Enthalpy at 298.15 K (Hartree): -440.298667
Free energy at 298.15 K (Hartree): -440.344796
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1890.578567979
Atomization energy at 298.15 K (kcal/mol): -1902.157364047
Atomization enthalpy at 298.15 K (kcal/mol): -1913.41926807
Atomization free energy at 298.15 K (kcal/mol): -1756.232028624