Molecule SMILES: CC1(CC1)OC(=O)NC
Rotational constants A, B, C (GHz): 3.7402, 0.9365, 0.89835
Dipole moment mu (Debye): 2.2047
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1419.3764
Zero-point vibrational energy (Hartree): 0.168819
Internal energy at 0 K (Hartree): -440.319313
Internal energy at 298.15 K (Hartree): -440.309089
Enthalpy at 298.15 K (Hartree): -440.308145
Free energy at 298.15 K (Hartree): -440.355158
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -1896.7457264311
Atomization energy at 298.15 K (kcal/mol): -1908.104894349
Atomization enthalpy at 298.15 K (kcal/mol): -1919.366798372
Atomization free energy at 298.15 K (kcal/mol): -1762.734276882