Molecule SMILES: C1N2CC3OCC=CC123
Rotational constants A, B, C (GHz): 3.2253, 1.74598, 1.27233
Dipole moment mu (Debye): 2.1187
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 990.1716
Zero-point vibrational energy (Hartree): 0.149735
Internal energy at 0 K (Hartree): -401.902391
Internal energy at 298.15 K (Hartree): -401.895462
Enthalpy at 298.15 K (Hartree): -401.894518
Free energy at 298.15 K (Hartree): -401.933479
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1772.14189181
Atomization energy at 298.15 K (kcal/mol): -1783.792223904
Atomization enthalpy at 298.15 K (kcal/mol): -1793.868135917
Atomization free energy at 298.15 K (kcal/mol): -1648.772367392