Molecule SMILES: CN(CCC1CC1)C=O
Rotational constants A, B, C (GHz): 4.78681, 0.62681, 0.5992
Dipole moment mu (Debye): 3.9724
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1899.5032
Zero-point vibrational energy (Hartree): 0.19363
Internal energy at 0 K (Hartree): -404.361699
Internal energy at 298.15 K (Hartree): -404.351502
Enthalpy at 298.15 K (Hartree): -404.350557
Free energy at 298.15 K (Hartree): -404.398244
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -2059.676555754
Atomization energy at 298.15 K (kcal/mol): -2072.830399412
Atomization enthalpy at 298.15 K (kcal/mol): -2085.277667936
Atomization free energy at 298.15 K (kcal/mol): -1912.989424405