Molecule SMILES: CC1(O)C(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.44346, 1.51692, 1.27267
Dipole moment mu (Debye): 2.5772
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1071.3835
Zero-point vibrational energy (Hartree): 0.145186
Internal energy at 0 K (Hartree): -439.088458
Internal energy at 298.15 K (Hartree): -439.079148
Enthalpy at 298.15 K (Hartree): -439.078204
Free energy at 298.15 K (Hartree): -439.122151
Heat capacity at 298.15 K (cal/mol K): 34.742
Atomization energy at 0 K (kcal/mol): -1752.2247561501
Atomization energy at 298.15 K (kcal/mol): -1762.380361806
Atomization enthalpy at 298.15 K (kcal/mol): -1772.456273819
Atomization free energy at 298.15 K (kcal/mol): -1630.233869005