Molecule SMILES: CC1(O)CC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.40099, 1.44061, 1.08151
Dipole moment mu (Debye): 3.303
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1180.615
Zero-point vibrational energy (Hartree): 0.169057
Internal energy at 0 K (Hartree): -440.313806
Internal energy at 298.15 K (Hartree): -440.303931
Enthalpy at 298.15 K (Hartree): -440.302987
Free energy at 298.15 K (Hartree): -440.347884
Heat capacity at 298.15 K (cal/mol K): 37.947
Atomization energy at 0 K (kcal/mol): -1893.2900343681
Atomization energy at 298.15 K (kcal/mol): -1904.8682029271
Atomization enthalpy at 298.15 K (kcal/mol): -1916.13010695
Atomization free energy at 298.15 K (kcal/mol): -1758.1697764161