Molecule SMILES: CC1(CC(N)=O)CCO1
Rotational constants A, B, C (GHz): 3.0572, 1.12113, 1.02033
Dipole moment mu (Debye): 3.9162
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1251.1163
Zero-point vibrational energy (Hartree): 0.170288
Internal energy at 0 K (Hartree): -440.31402
Internal energy at 298.15 K (Hartree): -440.304568
Enthalpy at 298.15 K (Hartree): -440.303624
Free energy at 298.15 K (Hartree): -440.34872
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1893.4243212941
Atomization energy at 298.15 K (kcal/mol): -1905.2679261601
Atomization enthalpy at 298.15 K (kcal/mol): -1916.5298301831
Atomization free energy at 298.15 K (kcal/mol): -1758.6943739401