Molecule SMILES: COC=NCCC1CC1
Rotational constants A, B, C (GHz): 5.64107, 0.50226, 0.48925
Dipole moment mu (Debye): 2.7415
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 2304.6798
Zero-point vibrational energy (Hartree): 0.192404
Internal energy at 0 K (Hartree): -404.327995
Internal energy at 298.15 K (Hartree): -404.31742
Enthalpy at 298.15 K (Hartree): -404.316475
Free energy at 298.15 K (Hartree): -404.365649
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -2038.526992418
Atomization energy at 298.15 K (kcal/mol): -2051.443637674
Atomization enthalpy at 298.15 K (kcal/mol): -2063.890906198
Atomization free energy at 298.15 K (kcal/mol): -1892.53576855