Molecule SMILES: CCC1CCCC(=N)O1
Rotational constants A, B, C (GHz): 2.45954, 1.27591, 0.88921
Dipole moment mu (Debye): 3.1942
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1366.197
Zero-point vibrational energy (Hartree): 0.195519
Internal energy at 0 K (Hartree): -404.385591
Internal energy at 298.15 K (Hartree): -404.37644
Enthalpy at 298.15 K (Hartree): -404.375496
Free energy at 298.15 K (Hartree): -404.419768
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -2074.6690007821
Atomization energy at 298.15 K (kcal/mol): -2088.4792188541
Atomization enthalpy at 298.15 K (kcal/mol): -2100.927114887
Atomization free energy at 298.15 K (kcal/mol): -1926.4959281211