Molecule SMILES: C1C2CCN=C3OCC123
Rotational constants A, B, C (GHz): 2.73316, 1.90422, 1.31681
Dipole moment mu (Debye): 4.0177
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 978.969
Zero-point vibrational energy (Hartree): 0.15072
Internal energy at 0 K (Hartree): -401.933467
Internal energy at 298.15 K (Hartree): -401.926547
Enthalpy at 298.15 K (Hartree): -401.925603
Free energy at 298.15 K (Hartree): -401.964455
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1791.642361494
Atomization energy at 298.15 K (kcal/mol): -1803.2983411691
Atomization enthalpy at 298.15 K (kcal/mol): -1813.374253182
Atomization free energy at 298.15 K (kcal/mol): -1668.210086176