Molecule SMILES: CC(C)C1(C)CC(=O)N1
Rotational constants A, B, C (GHz): 2.56695, 1.21898, 1.03577
Dipole moment mu (Debye): 3.9684
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1277.8366
Zero-point vibrational energy (Hartree): 0.19248
Internal energy at 0 K (Hartree): -404.385744
Internal energy at 298.15 K (Hartree): -404.375699
Enthalpy at 298.15 K (Hartree): -404.374755
Free energy at 298.15 K (Hartree): -404.420821
Heat capacity at 298.15 K (cal/mol K): 38.07
Atomization energy at 0 K (kcal/mol): -2074.7650096591
Atomization energy at 298.15 K (kcal/mol): -2088.0142346851
Atomization enthalpy at 298.15 K (kcal/mol): -2100.462130718
Atomization free energy at 298.15 K (kcal/mol): -1927.1566950981