Molecule SMILES: C1N2CC=CC3OCC123
Rotational constants A, B, C (GHz): 2.59959, 1.98263, 1.32667
Dipole moment mu (Debye): 2.0267
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 974.6396
Zero-point vibrational energy (Hartree): 0.149442
Internal energy at 0 K (Hartree): -401.901976
Internal energy at 298.15 K (Hartree): -401.89487
Enthalpy at 298.15 K (Hartree): -401.893926
Free energy at 298.15 K (Hartree): -401.933513
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1771.881475575
Atomization energy at 298.15 K (kcal/mol): -1783.4207385761
Atomization enthalpy at 298.15 K (kcal/mol): -1793.496650589
Atomization free energy at 298.15 K (kcal/mol): -1648.793702698