Molecule SMILES: OCC1C=C2CN3C1C23
Rotational constants A, B, C (GHz): 4.0152, 1.22405, 1.13787
Dipole moment mu (Debye): 1.6152
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1107.6314
Zero-point vibrational energy (Hartree): 0.147855
Internal energy at 0 K (Hartree): -401.811497
Internal energy at 298.15 K (Hartree): -401.80389
Enthalpy at 298.15 K (Hartree): -401.802945
Free energy at 298.15 K (Hartree): -401.843629
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1715.105088764
Atomization energy at 298.15 K (kcal/mol): -1726.3299697561
Atomization enthalpy at 298.15 K (kcal/mol): -1736.40525426
Atomization free energy at 298.15 K (kcal/mol): -1592.3906837421