Molecule SMILES: CC(O)C1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.19693, 1.31363, 1.11331
Dipole moment mu (Debye): 4.6367
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1211.1337
Zero-point vibrational energy (Hartree): 0.169082
Internal energy at 0 K (Hartree): -440.294826
Internal energy at 298.15 K (Hartree): -440.284892
Enthalpy at 298.15 K (Hartree): -440.283948
Free energy at 298.15 K (Hartree): -440.329805
Heat capacity at 298.15 K (cal/mol K): 36.702
Atomization energy at 0 K (kcal/mol): -1881.3799135481
Atomization energy at 298.15 K (kcal/mol): -1892.921059076
Atomization enthalpy at 298.15 K (kcal/mol): -1904.182963099
Atomization free energy at 298.15 K (kcal/mol): -1746.8250412051