Molecule SMILES: CC1(CC1)CC(=O)N
Rotational constants A, B, C (GHz): 3.75495, 1.29288, 1.25622
Dipole moment mu (Debye): 3.6816
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1065.7865
Zero-point vibrational energy (Hartree): 0.164397
Internal energy at 0 K (Hartree): -365.092459
Internal energy at 298.15 K (Hartree): -365.083388
Enthalpy at 298.15 K (Hartree): -365.082443
Free energy at 298.15 K (Hartree): -365.126344
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1794.916703456
Atomization energy at 298.15 K (kcal/mol): -1806.1108365071
Atomization enthalpy at 298.15 K (kcal/mol): -1816.779744525
Atomization free energy at 298.15 K (kcal/mol): -1669.0584783441