Molecule SMILES: C1CN(C1)C(=O)C2CC2
Rotational constants A, B, C (GHz): 4.00093, 0.99124, 0.86121
Dipole moment mu (Debye): 3.7238
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1395.4956
Zero-point vibrational energy (Hartree): 0.171754
Internal energy at 0 K (Hartree): -403.1549
Internal energy at 298.15 K (Hartree): -403.145881
Enthalpy at 298.15 K (Hartree): -403.144937
Free energy at 298.15 K (Hartree): -403.190247
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1930.2509419771
Atomization energy at 298.15 K (kcal/mol): -1942.366885749
Atomization enthalpy at 298.15 K (kcal/mol): -1953.628789772
Atomization free energy at 298.15 K (kcal/mol): -1796.1830166181