Molecule SMILES: CCC1CCN=C1OC
Rotational constants A, B, C (GHz): 1.83167, 1.63089, 0.90956
Dipole moment mu (Debye): 0.8368
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1347.5308
Zero-point vibrational energy (Hartree): 0.194778
Internal energy at 0 K (Hartree): -404.376662
Internal energy at 298.15 K (Hartree): -404.366959
Enthalpy at 298.15 K (Hartree): -404.366015
Free energy at 298.15 K (Hartree): -404.41149
Heat capacity at 298.15 K (cal/mol K): 35.366
Atomization energy at 0 K (kcal/mol): -2069.065972921
Atomization energy at 298.15 K (kcal/mol): -2082.5298060251
Atomization enthalpy at 298.15 K (kcal/mol): -2094.977702058
Atomization free energy at 298.15 K (kcal/mol): -1921.3014086191