Molecule SMILES: CC1(COCC(=O)N1)C
Rotational constants A, B, C (GHz): 2.46935, 1.42776, 1.14395
Dipole moment mu (Debye): 3.7566
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1156.3524
Zero-point vibrational energy (Hartree): 0.171125
Internal energy at 0 K (Hartree): -440.330607
Internal energy at 298.15 K (Hartree): -440.321677
Enthalpy at 298.15 K (Hartree): -440.320733
Free energy at 298.15 K (Hartree): -440.363892
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -1903.8328130771
Atomization energy at 298.15 K (kcal/mol): -1916.0039776411
Atomization enthalpy at 298.15 K (kcal/mol): -1927.2658816641
Atomization free energy at 298.15 K (kcal/mol): -1768.2149404881