Molecule SMILES: CC1(CC1)C(=O)NC
Rotational constants A, B, C (GHz): 3.72873, 1.49339, 1.18084
Dipole moment mu (Debye): 3.4108
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1072.1062
Zero-point vibrational energy (Hartree): 0.164857
Internal energy at 0 K (Hartree): -365.091717
Internal energy at 298.15 K (Hartree): -365.082654
Enthalpy at 298.15 K (Hartree): -365.08171
Free energy at 298.15 K (Hartree): -365.125513
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1794.451091778
Atomization energy at 298.15 K (kcal/mol): -1805.650244901
Atomization enthalpy at 298.15 K (kcal/mol): -1816.319780428
Atomization free energy at 298.15 K (kcal/mol): -1668.537018365