Molecule SMILES: CCC1C(CC)N1C=O
Rotational constants A, B, C (GHz): 2.3057, 1.13962, 0.89437
Dipole moment mu (Debye): 3.7028
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1425.7952
Zero-point vibrational energy (Hartree): 0.19254
Internal energy at 0 K (Hartree): -404.355502
Internal energy at 298.15 K (Hartree): -404.345145
Enthalpy at 298.15 K (Hartree): -404.3442
Free energy at 298.15 K (Hartree): -404.391069
Heat capacity at 298.15 K (cal/mol K): 37.114
Atomization energy at 0 K (kcal/mol): -2055.7878824811
Atomization energy at 298.15 K (kcal/mol): -2068.8413246991
Atomization enthalpy at 298.15 K (kcal/mol): -2081.288593223
Atomization free energy at 298.15 K (kcal/mol): -1908.4870473301