Molecule SMILES: CCC1C(C)N1C(C)=O
Rotational constants A, B, C (GHz): 2.0102, 1.44691, 0.98573
Dipole moment mu (Debye): 3.4572
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1314.0715
Zero-point vibrational energy (Hartree): 0.191803
Internal energy at 0 K (Hartree): -404.366077
Internal energy at 298.15 K (Hartree): -404.355473
Enthalpy at 298.15 K (Hartree): -404.354529
Free energy at 298.15 K (Hartree): -404.401855
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -2062.4237901561
Atomization energy at 298.15 K (kcal/mol): -2075.3222376511
Atomization enthalpy at 298.15 K (kcal/mol): -2087.770133684
Atomization free energy at 298.15 K (kcal/mol): -1915.2553594041