Molecule SMILES: CCC1CCCN=CO1
Rotational constants A, B, C (GHz): 3.06201, 1.1458, 0.8855
Dipole moment mu (Debye): 2.2786
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1373.8181
Zero-point vibrational energy (Hartree): 0.19527
Internal energy at 0 K (Hartree): -404.367066
Internal energy at 298.15 K (Hartree): -404.357853
Enthalpy at 298.15 K (Hartree): -404.356908
Free energy at 298.15 K (Hartree): -404.401453
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -2063.0443965571
Atomization energy at 298.15 K (kcal/mol): -2076.8157090711
Atomization enthalpy at 298.15 K (kcal/mol): -2089.262977595
Atomization free energy at 298.15 K (kcal/mol): -1915.0031007861