Molecule SMILES: CC1N2C(=O)C(C)C12C
Rotational constants A, B, C (GHz): 1.92684, 1.59526, 1.41436
Dipole moment mu (Debye): 4.0908
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1109.8587
Zero-point vibrational energy (Hartree): 0.16893
Internal energy at 0 K (Hartree): -403.145543
Internal energy at 298.15 K (Hartree): -403.136018
Enthalpy at 298.15 K (Hartree): -403.135074
Free energy at 298.15 K (Hartree): -403.17932
Heat capacity at 298.15 K (cal/mol K): 35.413
Atomization energy at 0 K (kcal/mol): -1924.379340264
Atomization energy at 298.15 K (kcal/mol): -1936.177764482
Atomization enthalpy at 298.15 K (kcal/mol): -1947.439668505
Atomization free energy at 298.15 K (kcal/mol): -1789.326225775