Molecule SMILES: NC(=O)CC1CC1O
Rotational constants A, B, C (GHz): 4.46619, 1.10231, 0.98586
Dipole moment mu (Debye): 3.1336
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1182.618
Zero-point vibrational energy (Hartree): 0.140861
Internal energy at 0 K (Hartree): -401.013433
Internal energy at 298.15 K (Hartree): -401.004416
Enthalpy at 298.15 K (Hartree): -401.003472
Free energy at 298.15 K (Hartree): -401.048362
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1608.9939443731
Atomization energy at 298.15 K (kcal/mol): -1618.444229913
Atomization enthalpy at 298.15 K (kcal/mol): -1627.92777343
Atomization free energy at 298.15 K (kcal/mol): -1496.905776757